4-(4-methylpiperazin-1-yl)-N-[(1r,4r)-4-methoxycyclohexyl]benzamide

• ChemBase编号: 388945
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N[C@@H]1CC[C@H](CC1)OC)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CO[C@@H]1CC[C@H](CC1)NC(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C19H29N3O2/c1-21-11-13-22(14-12-21)17-7-3-15(4-8-17)19(23)20-16-5-9-18(24-2)10-6-16/h3-4,7-8,16,18H,5-6,9-14H2,1-2H3,(H,20,23)/t16-,18-
• InChIKey: QWSVLOCEIFBJNR-SAABIXHNSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-N-[(1r,4r)-4-methoxycyclohexyl]benzamide
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-N-[(1r,4r)-4-methoxycyclohexyl]benzamide
• 别名: N-(trans-4-methoxycyclohexyl)-4-(4-methylpiperazin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.788183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18555197
• LogD (pH = 7.4): 1.5371081
• Log P: 2.0584042
• 摩尔折射率: 97.9467 cm^3
• 极化性: 37.156803 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4