3-[1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 466950
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C23H29N3O3S/c1-17(27)21-14-19(16-30-21)23(29)26-12-5-6-18(15-26)8-9-22(28)25(2)13-10-20-7-3-4-11-24-20/h3-4,7,11,14,16,18H,5-6,8-10,12-13,15H2,1-2H3
• InChIKey: BTGUSVLXJSVWAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763552
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9477229
• LogD (pH = 7.4): 1.991112
• Log P: 1.9916965
• 摩尔折射率: 117.952 cm^3
• 极化性: 45.02895 Å^3
• 极化表面积: 70.58 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: 0.85
• LOG S: -3.94
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 8