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

• ChemBase编号: 840643
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)c1sccc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1cccs1)CCN(C)C
• InChI: InChI=1S/C23H33N3O2S/c1-24(2)13-14-26(23(27)22-11-7-15-29-22)17-19-8-6-12-25(16-19)18-20-9-4-5-10-21(20)28-3/h4-5,7,9-11,15,19H,6,8,12-14,16-18H2,1-3H3
• InChIKey: PNKYDTRBQODHIM-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)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3095233
• LogD (pH = 7.4): 1.2149107
• Log P: 3.2985296
• 摩尔折射率: 121.0849 cm^3
• 极化性: 46.5178 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -1.74
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7