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

• ChemBase编号: 683198
• 分子式: C27H41N5O
• 平均质量: 451.64734
• 单一同位素质量: 451.33111096
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN2CCN(CC2)C)CN(C1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C27H41N5O/c1-29(2)11-10-28-27(33)26-17-23(19-31-14-12-30(3)13-15-31)20-32(21-26)18-22-8-9-24-6-4-5-7-25(24)16-22/h4-9,16,23,26H,10-15,17-21H2,1-3H3,(H,28,33)/t23-,26-/m1/s1
• InChIKey: VFWVYAXBVDHYBT-ZEQKJWHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.96909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.7474837
• LogD (pH = 7.4): -2.12804
• Log P: 2.0942326
• 摩尔折射率: 138.0952 cm^3
• 极化性: 55.073032 Å^3
• 极化表面积: 42.06 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -0.66
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 7