N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 556058
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)C1CN(C(=O)CC1)CCc1ncccc1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C22H28N4O2S/c1-25(15-20-24-18-7-2-3-8-19(18)29-20)22(28)16-9-10-21(27)26(14-16)13-11-17-6-4-5-12-23-17/h4-6,12,16H,2-3,7-11,13-15H2,1H3
• InChIKey: PMYVICPMRXERFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-[2-(2-pyridinyl)ethyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8036448
• LogD (pH = 7.4): 1.8474346
• Log P: 1.8480241
• 摩尔折射率: 112.2345 cm^3
• 极化性: 43.39631 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.59
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6