1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 770963
• 分子式: C17H25ClN6S
• 平均质量: 380.9386
• 单一同位素质量: 380.15499351
• SMILES: n1c(sc(c1Cl)CN1CCC(Cc2n(cnn2)C)CC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CCC(CC1)Cc1nncn1C)N1CCCC1
• InChI: InChI=1S/C17H25ClN6S/c1-22-12-19-21-15(22)10-13-4-8-23(9-5-13)11-14-16(18)20-17(25-14)24-6-2-3-7-24/h12-13H,2-11H2,1H3
• InChIKey: KBWMQWGMJNOAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4493207
• LogD (pH = 7.4): 2.0927262
• Log P: 2.4543107
• 摩尔折射率: 105.7819 cm^3
• 极化性: 38.771244 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.85
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5