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

• ChemBase编号: 705286
• 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(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)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)13-18-5-4-11-26(14-18)12-10-17-6-8-19(23)9-7-17/h6-9,15-16,18H,4-5,10-14H2,1-3H3
• InChIKey: JYVQTGCSXOBDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-2-isopropyl-N-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-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): 1.6245997
• LogD (pH = 7.4): 3.2151177
• Log P: 4.828611
• 摩尔折射率: 117.751 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