1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[2-(propan-2-yloxy)ethyl]piperidine-4-carboxamide

• ChemBase编号: 414938
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCCOC(C)C)CC1
• Canonical SMILES: CC(OCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C24H39N3O2/c1-19(2)29-17-12-25-24(28)21-8-15-27(16-9-21)23-10-13-26(14-11-23)18-22-7-5-4-6-20(22)3/h4-7,19,21,23H,8-18H2,1-3H3,(H,25,28)
• InChIKey: PWLHZPJTKQSLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[2-(propan-2-yloxy)ethyl]piperidine-4-carboxamide
• IUPAC传统名: N-(2-isopropoxyethyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-isopropoxyethyl)-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.930845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6426573
• LogD (pH = 7.4): -0.15754117
• Log P: 2.6711216
• 摩尔折射率: 120.4047 cm^3
• 极化性: 46.903828 Å^3
• 极化表面积: 44.81 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: 2.15
• LOG S: -3.19
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7