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

• ChemBase编号: 621357
• 分子式: C20H35ClN4O2S
• 平均质量: 431.0355
• 单一同位素质量: 430.21692506
• SMILES: n1c(sc(c1Cl)CN(CC1OCCC1)CC1CCN(CC1)CCOC)N(C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1sc(nc1Cl)N(C)C)CC1CCCO1
• InChI: InChI=1S/C20H35ClN4O2S/c1-23(2)20-22-19(21)18(28-20)15-25(14-17-5-4-11-27-17)13-16-6-8-24(9-7-16)10-12-26-3/h16-17H,4-15H2,1-3H3
• InChIKey: IWKQMYDMRFLSHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.126484
• LogD (pH = 7.4): 1.0719445
• Log P: 3.1814108
• 摩尔折射率: 118.9285 cm^3
• 极化性: 45.49686 Å^3
• 极化表面积: 41.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -1.34
• 极化表面积: 41.07 Å^2
• 可自由旋转的化学键: 8