2-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 411661
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1c(sc2c1CCCC2)CN1CC(C(=O)N2CCCC2)NCC1
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H26N4OS/c22-17(21-8-3-4-9-21)14-11-20(10-7-18-14)12-16-19-13-5-1-2-6-15(13)23-16/h14,18H,1-12H2
• InChIKey: QNMBCTPQOPGGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0173007
• LogD (pH = 7.4): 0.7119382
• Log P: 1.3054296
• 摩尔折射率: 91.8745 cm^3
• 极化性: 35.806503 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.37
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3