(3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 562114
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](CN2CCCC2)C[C@H](C1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H39N3O4/c1-30-23-8-7-19(13-24(23)31-2)15-28-17-20(16-27-9-3-4-10-27)12-21(18-28)25(29)26-14-22-6-5-11-32-22/h7-8,13,20-22H,3-6,9-12,14-18H2,1-2H3,(H,26,29)/t20-,21-,22?/m1/s1
• InChIKey: FPWJJEWNWZCBAM-JAZPPYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-1-(3,4-dimethoxybenzyl)-5-(1-pyrrolidinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.403232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.417308
• LogD (pH = 7.4): -0.87405294
• Log P: 1.7480356
• 摩尔折射率: 126.2979 cm^3
• 极化性: 49.437294 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -1.65
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7