1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(3-methylpyridin-2-yl)methyl]piperidin-4-amine

• ChemBase编号: 442659
• 分子式: C19H21ClN4S
• 平均质量: 372.91484
• 单一同位素质量: 372.11754537
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(NCc2ncccc2C)CC1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCC(CC1)NCc1ncccc1C
• InChI: InChI=1S/C19H21ClN4S/c1-13-3-2-8-21-17(13)12-22-15-6-9-24(10-7-15)19-23-16-5-4-14(20)11-18(16)25-19/h2-5,8,11,15,22H,6-7,9-10,12H2,1H3
• InChIKey: GNFHKPDDMUPGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(3-methylpyridin-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(3-methylpyridin-2-yl)methyl]piperidin-4-amine
• 别名: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(3-methylpyridin-2-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3834242
• LogD (pH = 7.4): 3.020609
• Log P: 4.2552624
• 摩尔折射率: 102.9665 cm^3
• 极化性: 40.919415 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.44
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4