(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 763785
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: [C@@H]1(C(=O)NCc2c(OC)cccc2)C[C@H](COc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H30N2O3/c1-28-23-8-3-2-5-20(23)15-26-24(27)21-11-17(13-25-14-21)16-29-22-10-9-18-6-4-7-19(18)12-22/h2-3,5,8-10,12,17,21,25H,4,6-7,11,13-16H2,1H3,(H,26,27)/t17-,21+/m0/s1
• InChIKey: OZDLPEANRYGOOQ-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-(2-methoxybenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.313805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17771348
• LogD (pH = 7.4): 1.3622328
• Log P: 3.331363
• 摩尔折射率: 114.1586 cm^3
• 极化性: 44.494087 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.13
• LOG S: -4.8
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6