1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 482942
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: C(=O)(NC1CN(Cc2ccc(CC(C)C)cc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)C1CCN(CC1)C)C
• InChI: InChI=1S/C23H37N3O/c1-18(2)15-19-6-8-20(9-7-19)16-26-12-4-5-22(17-26)24-23(27)21-10-13-25(3)14-11-21/h6-9,18,21-22H,4-5,10-17H2,1-3H3,(H,24,27)
• InChIKey: CXZQQGBTZOELJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)piperidine-4-carboxamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-1-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.877454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.099799
• LogD (pH = 7.4): 1.3009712
• Log P: 3.5782735
• 摩尔折射率: 113.7236 cm^3
• 极化性: 44.385723 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -2.98
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5