N-methyl-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 757965
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C23H32N4O2S/c1-18-21(30-17-25-18)9-11-23(29)27-14-5-6-19(16-27)8-10-22(28)26(2)15-12-20-7-3-4-13-24-20/h3-4,7,13,17,19H,5-6,8-12,14-16H2,1-2H3
• InChIKey: INJTWWRWDFNFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}-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): 1.8241969
• LogD (pH = 7.4): 1.8679154
• Log P: 1.868504
• 摩尔折射率: 119.0497 cm^3
• 极化性: 46.034412 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -4.3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 9