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

• ChemBase编号: 505090
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: N(C(=O)C1CCC1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCC1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H36N2O2/c28-25(20-7-3-8-20)27(18-24-9-4-14-29-24)17-19-10-12-26(13-11-19)23-15-21-5-1-2-6-22(21)16-23/h1-2,5-6,19-20,23-24H,3-4,7-18H2
• InChIKey: NOXHOXVQWKQPIU-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)cyclobutanecarboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclobutanecarboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26903754
• LogD (pH = 7.4): 1.5351242
• Log P: 3.6602144
• 摩尔折射率: 117.1307 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6