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

• ChemBase编号: 567679
• 分子式: C25H35N3O2S
• 平均质量: 441.6293
• 单一同位素质量: 441.24499838
• SMILES: C(=O)(c1c(nccc1)SC)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cccnc1SC)CC(C)C
• InChI: InChI=1S/C25H35N3O2S/c1-19(2)16-28(25(29)22-9-7-13-26-24(22)31-4)17-20-11-14-27(15-12-20)18-21-8-5-6-10-23(21)30-3/h5-10,13,19-20H,11-12,14-18H2,1-4H3
• InChIKey: CUXGWWFJAOWCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]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): 1.7807722
• LogD (pH = 7.4): 3.5457957
• Log P: 4.5747523
• 摩尔折射率: 130.9344 cm^3
• 极化性: 50.339108 Å^3
• 极化表面积: 45.67 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: 4.5
• LOG S: -3.83
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6