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

• ChemBase编号: 375624
• 分子式: C22H33ClN4OS
• 平均质量: 437.04162
• 单一同位素质量: 436.20636038
• SMILES: n1c(sc(c1Cl)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1sc(nc1Cl)N(C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H33ClN4OS/c1-25(2)22-24-21(23)20(29-22)16-27(15-18-9-12-26(3)13-10-18)14-11-17-5-7-19(28-4)8-6-17/h5-8,18H,9-16H2,1-4H3
• InChIKey: NSDYRABXDDJJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-({[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)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): -1.2739487
• LogD (pH = 7.4): 1.9286312
• Log P: 4.6652603
• 摩尔折射率: 125.4611 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: 4.33
• LOG S: -2.65
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7