N-benzyl-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methylpiperidin-3-amine

• ChemBase编号: 829746
• 分子式: C19H27ClN4S
• 平均质量: 378.96248
• 单一同位素质量: 378.16449556
• SMILES: n1c(sc(c1Cl)CN1CC(N(Cc2ccccc2)C)CCC1)N(C)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1sc(nc1Cl)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H27ClN4S/c1-22(2)19-21-18(20)17(25-19)14-24-11-7-10-16(13-24)23(3)12-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
• InChIKey: ACKUXXNTDXKBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1492358
• LogD (pH = 7.4): 2.5317643
• Log P: 4.5310726
• 摩尔折射率: 109.2041 cm^3
• 极化性: 41.509705 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.57
• LOG S: -2.82
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5