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

• ChemBase编号: 661298
• 分子式: C22H30ClN3OS
• 平均质量: 420.0111
• 单一同位素质量: 419.17981128
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1csc(n1)C(C)C)C
• InChI: InChI=1S/C22H30ClN3OS/c1-16(2)21-24-20(15-28-21)22(27)25(3)14-18-9-12-26(13-10-18)11-8-17-4-6-19(23)7-5-17/h4-7,15-16,18H,8-14H2,1-3H3
• InChIKey: OJQWOTIJFPZAKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5691592
• LogD (pH = 7.4): 3.1461143
• Log P: 4.787054
• 摩尔折射率: 117.8498 cm^3
• 极化性: 45.144985 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 4.08
• LOG S: -5.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6