N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 499840
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: C(=O)(c1c(nccc1)SC)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cccnc1SC)C
• InChI: InChI=1S/C23H31N3O2S/c1-25(23(27)20-8-6-13-24-22(20)29-3)17-18-10-14-26(15-11-18)16-12-19-7-4-5-9-21(19)28-2/h4-9,13,18H,10-12,14-17H2,1-3H3
• InChIKey: QMQCYRQQPPEINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(methylthio)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5070459
• LogD (pH = 7.4): 2.1683795
• Log P: 3.6191103
• 摩尔折射率: 121.9452 cm^3
• 极化性: 46.57827 Å^3
• 极化表面积: 45.67 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: 3.35
• LOG S: -4.29
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6