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

• ChemBase编号: 547838
• 分子式: C25H32N2O2S
• 平均质量: 424.59878
• 单一同位素质量: 424.21844927
• SMILES: N(C(=O)c1sccc1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1cccs1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H32N2O2S/c28-25(24-8-4-14-30-24)27(18-23-7-3-13-29-23)17-19-9-11-26(12-10-19)22-15-20-5-1-2-6-21(20)16-22/h1-2,4-6,8,14,19,22-23H,3,7,9-13,15-18H2
• InChIKey: SSSTYOQEVBKLBL-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-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]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): 0.8117298
• LogD (pH = 7.4): 2.0778153
• Log P: 4.2029057
• 摩尔折射率: 122.6909 cm^3
• 极化性: 47.079323 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: 3.66
• LOG S: -4.72
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6