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

• ChemBase编号: 602241
• 分子式: C23H29ClN2O2
• 平均质量: 400.94156
• 单一同位素质量: 400.19175586
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2oc(cc2)CC)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN2O2/c1-2-20-9-10-21(28-20)16-26-13-3-4-17(15-26)14-25-22(27)23(11-12-23)18-5-7-19(24)8-6-18/h5-10,17H,2-4,11-16H2,1H3,(H,25,27)
• InChIKey: IOYWFVPZQXXAPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.684882
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5021365
• LogD (pH = 7.4): 3.26599
• Log P: 4.302814
• 摩尔折射率: 113.0101 cm^3
• 极化性: 43.782917 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.36
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6