1-(4-chlorophenyl)-N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 581752
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2n(ccn2)CC)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN4O/c1-2-27-13-11-24-20(27)16-26-12-3-4-17(15-26)14-25-21(28)22(9-10-22)18-5-7-19(23)8-6-18/h5-8,11,13,17H,2-4,9-10,12,14-16H2,1H3,(H,25,28)
• InChIKey: JKIOTOIFDNLZKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3912144
• LogD (pH = 7.4): 2.8179028
• Log P: 3.055664
• 摩尔折射率: 112.8726 cm^3
• 极化性: 43.7303 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6