1-(4-chlorophenyl)-N-{[1-(furan-3-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 393598
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2cocc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1cocc1
• InChI: InChI=1S/C21H25ClN2O2/c22-19-5-3-18(4-6-19)21(8-9-21)20(25)23-12-16-2-1-10-24(13-16)14-17-7-11-26-15-17/h3-7,11,15-16H,1-2,8-10,12-14H2,(H,23,25)
• InChIKey: HMZFXIKBCMMVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(furan-3-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(furan-3-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(3-furylmethyl)piperidin-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.659939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9275037
• LogD (pH = 7.4): 2.698228
• Log P: 3.6607292
• 摩尔折射率: 103.4589 cm^3
• 极化性: 40.177822 Å^3
• 极化表面积: 45.48 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: 2.95
• LOG S: -4.44
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6