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

• ChemBase编号: 691841
• 分子式: C28H38N6O
• 平均质量: 474.64092
• 单一同位素质量: 474.31070987
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN1CCN(CC1)C[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C28H38N6O/c1-32-10-12-33(13-11-32)18-23-15-26(28(35)30-9-8-27-16-29-21-31-27)20-34(19-23)17-22-6-7-24-4-2-3-5-25(24)14-22/h2-7,14,16,21,23,26H,8-13,15,17-20H2,1H3,(H,29,31)(H,30,35)/t23-,26-/m1/s1
• InChIKey: HVMDTLBKVCINFI-ZEQKJWHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.742598
• LogD (pH = 7.4): -1.1345766
• Log P: 2.0000756
• 摩尔折射率: 141.8207 cm^3
• 极化性: 56.237354 Å^3
• 极化表面积: 67.5 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: 2
• Log P: 1.25
• LOG S: -2.24
• 极化表面积: 67.5 Å^2
• 可自由旋转的化学键: 8