N-(4-methoxy-2-methylphenyl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 378782
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: N1(C(=O)CSc2ncccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C23H29N3O3S/c1-17-14-19(29-2)9-10-20(17)25-21(27)11-8-18-6-5-13-26(15-18)23(28)16-30-22-7-3-4-12-24-22/h3-4,7,9-10,12,14,18H,5-6,8,11,13,15-16H2,1-2H3,(H,25,27)
• InChIKey: PEMHMBJVVVAZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(2-pyridinylthio)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.988115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3567462
• LogD (pH = 7.4): 3.3595576
• Log P: 3.3595936
• 摩尔折射率: 122.084 cm^3
• 极化性: 46.461525 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.6
• LOG S: -5.51
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7