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

• ChemBase编号: 461012
• 分子式: C26H34N2O2S
• 平均质量: 438.62536
• 单一同位素质量: 438.23409934
• SMILES: C(=O)(c1c(ccs1)C)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1ccsc1C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H34N2O2S/c1-19-10-14-31-25(19)26(29)28(18-24-7-4-13-30-24)17-20-8-11-27(12-9-20)23-15-21-5-2-3-6-22(21)16-23/h2-3,5-6,10,14,20,23-24H,4,7-9,11-13,15-18H2,1H3
• InChIKey: OGGAFNSYYOLYDV-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}-3-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}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-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): 1.3251511
• LogD (pH = 7.4): 2.5912366
• Log P: 4.7163267
• 摩尔折射率: 127.7321 cm^3
• 极化性: 48.836815 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: -4.92
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6