3-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 536072
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: c1(CC(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)sc(nc1C)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C23H32N4O2S/c1-17-21(30-18(2)25-17)15-23(29)27-13-6-7-19(16-27)9-10-22(28)26(3)14-11-20-8-4-5-12-24-20/h4-5,8,12,19H,6-7,9-11,13-16H2,1-3H3
• InChIKey: ASTJKBHLHBOARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5011463
• LogD (pH = 7.4): 1.5463918
• Log P: 1.547
• 摩尔折射率: 118.7354 cm^3
• 极化性: 45.95378 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.65
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8