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

• ChemBase编号: 669486
• 分子式: C21H30ClN3O
• 平均质量: 375.9354
• 单一同位素质量: 375.20774028
• SMILES: C1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H30ClN3O/c1-24-13-8-19(9-14-24)25-12-2-3-18(15-25)23-20(26)21(10-11-21)16-4-6-17(22)7-5-16/h4-7,18-19H,2-3,8-15H2,1H3,(H,23,26)
• InChIKey: YJIZJIIIWZEXDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.004616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.959079
• LogD (pH = 7.4): 0.714933
• Log P: 2.778062
• 摩尔折射率: 106.844 cm^3
• 极化性: 41.884235 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: 2.86
• LOG S: -3.43
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4