(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 603404
• 分子式: C27H37N5O5
• 平均质量: 511.61318
• 单一同位素质量: 511.27946931
• SMILES: C1(=O)N(CCNC(=O)[C@H]2CN(C[C@H](C2)COc2cnc(cc2)C)Cc2cc(c(cc2)OC)OC)CCN1
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C27H37N5O5/c1-19-4-6-23(14-30-19)37-18-21-12-22(26(33)28-8-10-32-11-9-29-27(32)34)17-31(16-21)15-20-5-7-24(35-2)25(13-20)36-3/h4-7,13-14,21-22H,8-12,15-18H2,1-3H3,(H,28,33)(H,29,34)/t21-,22+/m0/s1
• InChIKey: PVAPNIXLDNNTMB-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.742314
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4961228
• LogD (pH = 7.4): -0.5815659
• Log P: 0.42689636
• 摩尔折射率: 139.3646 cm^3
• 极化性: 54.09184 Å^3
• 极化表面积: 105.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.02
• 极化表面积: 105.26 Å^2
• 可自由旋转的化学键: 9