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

• ChemBase编号: 543208
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1)Cn1cncc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)Cn1cncc1
• InChI: InChI=1S/C25H34N4O2/c30-25(18-27-12-9-26-19-27)29(17-24-6-3-13-31-24)16-20-7-10-28(11-8-20)23-14-21-4-1-2-5-22(21)15-23/h1-2,4-5,9,12,19-20,23-24H,3,6-8,10-11,13-18H2
• InChIKey: NFYZVGCHUNEBMC-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}-2-(1H-imidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-(imidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-2-(1H-imidazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6993555
• LogD (pH = 7.4): 0.031163407
• Log P: 2.2156305
• 摩尔折射率: 122.4809 cm^3
• 极化性: 47.285404 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.53
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7