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

• ChemBase编号: 533472
• 分子式: C22H33ClN4OS
• 平均质量: 437.04162
• 单一同位素质量: 436.20636038
• SMILES: n1c(sc(c1Cl)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1sc(nc1Cl)N(C)C)C
• InChI: InChI=1S/C22H33ClN4OS/c1-25(2)22-24-21(23)20(29-22)16-26(3)14-18-6-5-12-27(15-18)13-11-17-7-9-19(28-4)10-8-17/h7-10,18H,5-6,11-16H2,1-4H3
• InChIKey: KCGOWRRVLRKRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[({1-[2-(4-methoxyphenyl)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-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[({1-[2-(4-methoxyphenyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42096576
• LogD (pH = 7.4): 2.44429
• Log P: 4.706817
• 摩尔折射率: 125.3623 cm^3
• 极化性: 47.63776 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -3.67
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7