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

• ChemBase编号: 468682
• 分子式: C28H40N4O5
• 平均质量: 512.641
• 单一同位素质量: 512.2998704
• SMILES: [C@H]1(C(=O)NCCN2CCOCC2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C28H40N4O5/c1-21-4-6-25(16-30-21)37-20-23-14-24(28(33)29-8-9-31-10-12-36-13-11-31)19-32(18-23)17-22-5-7-26(34-2)27(15-22)35-3/h4-7,15-16,23-24H,8-14,17-20H2,1-3H3,(H,29,33)/t23-,24+/m0/s1
• InChIKey: JDGKADFCQYARPL-BJKOFHAPSA-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-(morpholin-4-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-(morpholin-4-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(4-morpholinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.119184
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.3616676
• LogD (pH = 7.4): 0.23291585
• Log P: 1.262896
• 摩尔折射率: 142.5635 cm^3
• 极化性: 55.78583 Å^3
• 极化表面积: 85.39 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: 8
• 质子供体: 1
• Log P: 3.35
• LOG S: -1.89
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 9