1-(4-chlorophenyl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 731427
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2oc(cc2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H27ClN2O2/c1-16-4-9-20(27-16)15-25-12-2-3-17(14-25)13-24-21(26)22(10-11-22)18-5-7-19(23)8-6-18/h4-9,17H,2-3,10-15H2,1H3,(H,24,26)
• InChIKey: JQYVQDCNJFGILS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.751254
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.92257303
• LogD (pH = 7.4): 2.6773176
• Log P: 3.7802916
• 摩尔折射率: 108.4861 cm^3
• 极化性: 41.943092 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: 3.89
• LOG S: -4.96
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6