N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 725305
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N(C(=O)c1sccc1)(CC1=CCN(CC1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCC(=CC1)CN(C(=O)c1cccs1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O3S/c1-21-8-6-15(7-9-21)12-22(20(23)19-3-2-10-26-19)13-16-4-5-17-18(11-16)25-14-24-17/h2-6,10-11H,7-9,12-14H2,1H3
• InChIKey: OSCYPDOCRYIMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]thiophene-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04203595
• LogD (pH = 7.4): 1.8052454
• Log P: 2.8475149
• 摩尔折射率: 103.0873 cm^3
• 极化性: 39.18037 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.84
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5