1-(1-methylpiperidin-4-yl)-N-(1-phenylcyclopropyl)piperidine-3-carboxamide

• ChemBase编号: 596942
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C1(NC(=O)C2CN(C3CCN(CC3)C)CCC2)(CC1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C21H31N3O/c1-23-14-9-19(10-15-23)24-13-5-6-17(16-24)20(25)22-21(11-12-21)18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3,(H,22,25)
• InChIKey: JGFIOEXCDSDMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• 别名: 1'-methyl-N-(1-phenylcyclopropyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.235613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.151553
• LogD (pH = 7.4): -0.8566082
• Log P: 1.9765335
• 摩尔折射率: 102.0994 cm^3
• 极化性: 40.039013 Å^3
• 极化表面积: 35.58 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: 2.99
• LOG S: -4.24
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4