(3R,5S)-N-butyl-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 484175
• 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)NCCCC)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](CN2CCN(CC2)C)CN(C1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H40N4O/c1-3-4-11-28-27(32)26-17-23(19-30-14-12-29(2)13-15-30)20-31(21-26)18-22-9-10-24-7-5-6-8-25(24)16-22/h5-10,16,23,26H,3-4,11-15,17-21H2,1-2H3,(H,28,32)/t23-,26-/m1/s1
• InChIKey: CJEWKNASVYYWHG-ZEQKJWHPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-butyl-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-butyl-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-butyl-5-[(4-methyl-1-piperazinyl)methyl]-1-(2-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.027317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.554087
• LogD (pH = 7.4): 0.3168615
• Log P: 3.399487
• 摩尔折射率: 133.9497 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -2.47
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6