1-cyclobutanecarbonyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)piperidine-4-carboxamide

• ChemBase编号: 669020
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c12nc(sc1CCCC2NC(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C19H27N3O2S/c1-12-20-17-15(6-3-7-16(17)25-12)21-18(23)13-8-10-22(11-9-13)19(24)14-4-2-5-14/h13-15H,2-11H2,1H3,(H,21,23)
• InChIKey: OOPGYKPDCMHYCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 37.66879 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.458078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9898064
• LogD (pH = 7.4): 1.9924625
• Log P: 1.9924968
• 摩尔折射率: 97.2948 cm^3

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.87