2-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 783616
• 分子式: C20H23ClN2OS
• 平均质量: 374.92742
• 单一同位素质量: 374.12196205
• SMILES: n1c(sc2c1CCCC2)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H23ClN2OS/c21-16-9-7-14(8-10-16)20(24)15-4-3-11-23(12-15)13-19-22-17-5-1-2-6-18(17)25-19/h7-10,15H,1-6,11-13H2
• InChIKey: IKPXAEVVZRHRAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: (4-chlorophenyl)[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.450323
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1313176
• LogD (pH = 7.4): 4.530924
• Log P: 4.6925135
• 摩尔折射率: 102.9824 cm^3
• 极化性: 39.78189 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 4.84
• LOG S: -4.48
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4