N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-5-methylthiophene-2-carboxamide

• ChemBase编号: 355257
• 分子式: C26H37N3OS
• 平均质量: 439.65648
• 单一同位素质量: 439.26573382
• SMILES: c1(C(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)sc(cc1)C
• Canonical SMILES: CN(CCCN(C(=O)c1ccc(s1)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H37N3OS/c1-20-9-10-25(31-20)26(30)29(14-6-13-27(2)3)19-21-11-15-28(16-12-21)24-17-22-7-4-5-8-23(22)18-24/h4-5,7-10,21,24H,6,11-19H2,1-3H3
• InChIKey: JPEWMDUKIYGQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-5-methylthiophene-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.206114
• LogD (pH = 7.4): 0.49141797
• Log P: 4.5087814
• 摩尔折射率: 132.377 cm^3
• 极化性: 50.411366 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.03
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7