N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 722772
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)(CC1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H31N3O/c1-23-14-9-19(10-15-23)24-13-5-8-18(16-24)22-20(25)21(11-12-21)17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,22,25)
• InChIKey: GXVKKZJLIBCCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-phenylcyclopropane-1-carboxamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.782528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5656319
• LogD (pH = 7.4): 0.10855628
• Log P: 2.1740174
• 摩尔折射率: 102.0392 cm^3
• 极化性: 40.03997 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: 2.14
• LOG S: -2.69
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4