1-({[2-methyl-6-(propan-2-yl)phenyl]carbamoyl}methyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 677785
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(CC(=O)Nc2c(C(C)C)cccc2C)CC1
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)CN1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C23H36N4O2/c1-17(2)19-9-7-8-18(3)21(19)25-20(28)16-26-14-10-23(11-15-26,22(24)29)27-12-5-4-6-13-27/h7-9,17H,4-6,10-16H2,1-3H3,(H2,24,29)(H,25,28)
• InChIKey: RUHAWROOCQLKBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-methyl-6-(propan-2-yl)phenyl]carbamoyl}methyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{[(2-isopropyl-6-methylphenyl)carbamoyl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-{2-[(2-isopropyl-6-methylphenyl)amino]-2-oxoethyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.649249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64258194
• LogD (pH = 7.4): 1.211554
• Log P: 2.6372454
• 摩尔折射率: 119.1217 cm^3
• 极化性: 45.48175 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.62
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6