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

• ChemBase编号: 316327
• 分子式: C24H41N5O
• 平均质量: 415.61524
• 单一同位素质量: 415.33111096
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)CN1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCN(CC1)C)C
• InChI: InChI=1S/C24H41N5O/c1-26(2)12-10-25-24(30)23-17-22(18-28-15-13-27(3)14-16-28)19-29(20-23)11-9-21-7-5-4-6-8-21/h4-8,22-23H,9-20H2,1-3H3,(H,25,30)/t22-,23-/m1/s1
• InChIKey: RPUZWQSJHMSHQN-DHIUTWEWSA-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-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(4-methyl-1-piperazinyl)methyl]-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.023046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.469745
• LogD (pH = 7.4): -2.9603512
• Log P: 1.3934169
• 摩尔折射率: 126.4 cm^3
• 极化性: 49.28144 Å^3
• 极化表面积: 42.06 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -0.2
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 8