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

• ChemBase编号: 757812
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1)CC1CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CC1CC1
• InChI: InChI=1S/C25H36N2O2/c28-25(14-19-7-8-19)27(18-24-6-3-13-29-24)17-20-9-11-26(12-10-20)23-15-21-4-1-2-5-22(21)16-23/h1-2,4-5,19-20,23-24H,3,6-18H2
• InChIKey: OVZXSVVNRHPDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-cyclopropyl-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-cyclopropyl-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.013070947
• LogD (pH = 7.4): 1.279157
• Log P: 3.4042473
• 摩尔折射率: 117.1048 cm^3
• 极化性: 45.67911 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7