(3R,5R)-N-[3-(dimethylamino)propyl]-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 564001
• 分子式: C27H40N4O
• 平均质量: 436.6327
• 单一同位素质量: 436.32021192
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)CN1CCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CCCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C27H40N4O/c1-29(2)13-7-12-28-27(32)26-17-23(19-30-14-5-6-15-30)20-31(21-26)18-22-10-11-24-8-3-4-9-25(24)16-22/h3-4,8-11,16,23,26H,5-7,12-15,17-21H2,1-2H3,(H,28,32)/t23-,26-/m1/s1
• InChIKey: LYLMLIPBTBVXAW-ZEQKJWHPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[3-(dimethylamino)propyl]-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[3-(dimethylamino)propyl]-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-N-[3-(dimethylamino)propyl]-1-(2-naphthylmethyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.138601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.3874063
• LogD (pH = 7.4): -2.3506594
• Log P: 2.7128701
• 摩尔折射率: 134.4515 cm^3
• 极化性: 53.55419 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -2.19
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8