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

• ChemBase编号: 577396
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(NC(CO)CC)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: CCC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)CO
• InChI: InChI=1S/C23H37N3O2/c1-3-21(17-27)24-23(28)19-8-14-26(15-9-19)22-10-12-25(13-11-22)16-20-7-5-4-6-18(20)2/h4-7,19,21-22,27H,3,8-17H2,1-2H3,(H,24,28)
• InChIKey: JWJDUMKEENJZNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1200695
• LogD (pH = 7.4): -0.63495314
• Log P: 2.1937096
• 摩尔折射率: 115.4289 cm^3
• 极化性: 44.985973 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -4.01
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7