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

• ChemBase编号: 511350
• 分子式: C24H35N3O2S
• 平均质量: 429.6186
• 单一同位素质量: 429.24499838
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)c(ccs1)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1sccc1C)CCN(C)C
• InChI: InChI=1S/C24H35N3O2S/c1-19-11-15-30-23(19)24(28)27(14-13-25(2)3)17-20-8-7-12-26(16-20)18-21-9-5-6-10-22(21)29-4/h5-6,9-11,15,20H,7-8,12-14,16-18H2,1-4H3
• InChIKey: JKKPGVYOPRJAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-methylthiophene-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 4.66
• LOG S: -2.11
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 126.1261 cm^3
• 极化性: 48.275566 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8086743
• LogD (pH = 7.4): 1.7145581
• Log P: 3.811951