(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(dimethylamino)propyl]-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide

• ChemBase编号: 675329
• 分子式: C26H38N4O4
• 平均质量: 470.60432
• 单一同位素质量: 470.28930572
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cnccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2cccnc2)C[C@H](C1)C(=O)NCCCN(C)C
• InChI: InChI=1S/C26H38N4O4/c1-29(2)12-6-11-28-26(31)22-13-21(19-34-23-7-5-10-27-15-23)17-30(18-22)16-20-8-9-24(32-3)25(14-20)33-4/h5,7-10,14-15,21-22H,6,11-13,16-19H2,1-4H3,(H,28,31)/t21-,22+/m0/s1
• InChIKey: LPJKHVJHWAWFQK-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(dimethylamino)propyl]-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(dimethylamino)propyl]-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-[3-(dimethylamino)propyl]-5-[(3-pyridinyloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.226819
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.7157125
• LogD (pH = 7.4): -1.4725901
• Log P: 1.409986
• 摩尔折射率: 133.7629 cm^3
• 极化性: 52.20901 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.12
• LOG S: -1.71
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9