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

• ChemBase编号: 521725
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: c1(nc2c(s1)CCCC2)NC(=O)C1(CCNCC1)C
• Canonical SMILES: O=C(C1(C)CCNCC1)Nc1nc2c(s1)CCCC2
• InChI: InChI=1S/C14H21N3OS/c1-14(6-8-15-9-7-14)12(18)17-13-16-10-4-2-3-5-11(10)19-13/h15H,2-9H2,1H3,(H,16,17,18)
• InChIKey: ROSOSYGIAMDHPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.880148
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.55258536
• LogD (pH = 7.4): 0.054369412
• Log P: 2.2387512
• 摩尔折射率: 77.5318 cm^3
• 极化性: 29.488182 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.03
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 2