N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 838778
• 分子式: C26H34N2O2S
• 平均质量: 438.62536
• 单一同位素质量: 438.23409934
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H34N2O2S/c1-19-8-9-25(31-19)26(29)28(18-24-7-4-14-30-24)17-20-10-12-27(13-11-20)23-15-21-5-2-3-6-22(21)16-23/h2-3,5-6,8-9,20,23-24H,4,7,10-18H2,1H3
• InChIKey: PKVZILVECJAUHN-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}-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-5-methyl-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4575906
• LogD (pH = 7.4): 2.723676
• Log P: 4.8487663
• 摩尔折射率: 127.7472 cm^3
• 极化性: 48.840565 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.1
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6