(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 551623
• 分子式: C32H45N3O5
• 平均质量: 551.7168
• 单一同位素质量: 551.33592156
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@H](C1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C32H45N3O5/c1-37-30-10-7-24(18-31(30)38-2)20-35-21-25(23-40-29-9-8-26-5-3-6-27(26)19-29)17-28(22-35)32(36)33-11-4-12-34-13-15-39-16-14-34/h7-10,18-19,25,28H,3-6,11-17,20-23H2,1-2H3,(H,33,36)/t25-,28+/m0/s1
• InChIKey: HKXUIYJDINQPEG-LBNVMWSVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(3,4-dimethoxybenzyl)-N-[3-(4-morpholinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.351516
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9536843
• LogD (pH = 7.4): 2.1676292
• Log P: 3.4168434
• 摩尔折射率: 157.8755 cm^3
• 极化性: 61.39308 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.0
• LOG S: -3.37
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 10