3-(1-methylpiperidin-3-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}propanamide

• ChemBase编号: 522751
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1c(scc1CCNC(=O)CCC1CN(CCC1)C)c1ccncc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C19H26N4OS/c1-23-12-2-3-15(13-23)4-5-18(24)21-11-8-17-14-25-19(22-17)16-6-9-20-10-7-16/h6-7,9-10,14-15H,2-5,8,11-13H2,1H3,(H,21,24)
• InChIKey: RIVYGDSVLVWXMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.568179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3469944
• LogD (pH = 7.4): 0.20532726
• Log P: 1.8999858
• 摩尔折射率: 111.1309 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7