4-chloro-5-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 363929
• 分子式: C21H30ClFN4S
• 平均质量: 425.0061032
• 单一同位素质量: 424.18637388
• SMILES: n1c(sc(c1Cl)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C)N(C)C
• Canonical SMILES: CN(Cc1sc(nc1Cl)N(C)C)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H30ClFN4S/c1-25(2)21-24-20(22)19(28-21)15-26(3)13-17-5-4-11-27(14-17)12-10-16-6-8-18(23)9-7-16/h6-9,17H,4-5,10-15H2,1-3H3
• InChIKey: NTSWMXXZHBXDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7448303
• LogD (pH = 7.4): 2.8572898
• Log P: 5.00719
• 摩尔折射率: 119.1155 cm^3
• 极化性: 44.78742 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.56
• LOG S: -4.27
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7