1-ethyl-3-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 598144
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1c(scc1CCNC(=O)C1(CN(CCC1)CC)C)c1ccncc1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C19H26N4OS/c1-3-23-12-4-8-19(2,14-23)18(24)21-11-7-16-13-25-17(22-16)15-5-9-20-10-6-15/h5-6,9-10,13H,3-4,7-8,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: SRHRREBBEPFBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}piperidine-3-carboxamide
• 别名: 1-ethyl-3-methyl-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.441561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1762812
• LogD (pH = 7.4): -0.06752918
• Log P: 2.2575917
• 摩尔折射率: 111.1274 cm^3
• 极化性: 39.7438 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.6
• LOG S: -4.03
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6