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

• ChemBase编号: 602024
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: C(=O)(c1c(nccc1)SC)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cccnc1SC)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H33N3O2S/c1-4-27(24(28)22-11-6-13-25-23(22)30-3)18-20-9-7-14-26(17-20)15-12-19-8-5-10-21(16-19)29-2/h5-6,8,10-11,13,16,20H,4,7,9,12,14-15,17-18H2,1-3H3
• InChIKey: QHAMFSPQEMQJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-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): 0.9043595
• LogD (pH = 7.4): 2.5650027
• Log P: 4.017475
• 摩尔折射率: 126.595 cm^3
• 极化性: 48.420506 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: 3.71
• LOG S: -3.91
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6