N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 430102
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C23H29N3O3S/c1-29-19-8-3-6-18(14-19)15-25-21(27)11-10-17-7-5-13-26(16-17)23(28)20-9-4-12-24-22(20)30-2/h3-4,6,8-9,12,14,17H,5,7,10-11,13,15-16H2,1-2H3,(H,25,27)
• InChIKey: SDXZWWNLRGVPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.058351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0437343
• LogD (pH = 7.4): 3.0440068
• Log P: 3.0440104
• 摩尔折射率: 121.121 cm^3
• 极化性: 46.334087 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: 2.54
• LOG S: -5.31
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6