(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 488883
• 分子式: C29H40FN3O4
• 平均质量: 513.6440032
• 单一同位素质量: 513.300285
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C29H40FN3O4/c1-32-13-5-7-25(32)11-12-31-29(34)23-14-22(20-37-26-8-4-6-24(30)16-26)18-33(19-23)17-21-9-10-27(35-2)28(15-21)36-3/h4,6,8-10,15-16,22-23,25H,5,7,11-14,17-20H2,1-3H3,(H,31,34)/t22-,23+,25?/m0/s1
• InChIKey: GZPDWWAPWJRVPK-YGHPRADISA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-5-[(3-fluorophenoxy)methyl]-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.874096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8980858
• LogD (pH = 7.4): 0.2650637
• Log P: 3.235925
• 摩尔折射率: 143.3474 cm^3
• 极化性: 55.71813 Å^3
• 极化表面积: 63.27 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: 6
• 质子供体: 1
• Log P: 4.77
• LOG S: -3.33
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9