1-(4-chlorophenyl)-N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 555637
• 分子式: C23H30ClN3OS
• 平均质量: 432.0218
• 单一同位素质量: 431.17981128
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2nc(cs2)C(C)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C23H30ClN3OS/c1-16(2)20-15-29-21(26-20)14-27-11-3-4-17(13-27)12-25-22(28)23(9-10-23)18-5-7-19(24)8-6-18/h5-8,15-17H,3-4,9-14H2,1-2H3,(H,25,28)
• InChIKey: BFIIQFBCPOFQGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.75442
• LogD (pH = 7.4): 4.3375893
• Log P: 4.627335
• 摩尔折射率: 119.2738 cm^3
• 极化性: 46.53348 Å^3
• 极化表面积: 45.23 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: 3.98
• LOG S: -5.82
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6