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

• ChemBase编号: 533057
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1c(scc1CCNC(=O)C1CN(C(C)C)CCC1)c1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C19H26N4OS/c1-14(2)23-11-3-4-16(12-23)18(24)21-10-7-17-13-25-19(22-17)15-5-8-20-9-6-15/h5-6,8-9,13-14,16H,3-4,7,10-12H2,1-2H3,(H,21,24)
• InChIKey: LIKYRVIAFOEFOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3130116
• LogD (pH = 7.4): -0.19050594
• Log P: 2.1181524
• 摩尔折射率: 111.0452 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: 2.4
• LOG S: -3.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6