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

• ChemBase编号: 581312
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CO)CC2OCCC2)CC1
• Canonical SMILES: OCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H32N2O3/c25-16-22(26)24(15-21-6-3-11-27-21)14-17-7-9-23(10-8-17)20-12-18-4-1-2-5-19(18)13-20/h1-2,4-5,17,20-21,25H,3,6-16H2
• InChIKey: HVMUEYUCTBBVGC-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-hydroxy-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-hydroxy-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-hydroxy-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.632054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7725741
• LogD (pH = 7.4): -0.50648874
• Log P: 1.6186016
• 摩尔折射率: 106.8327 cm^3
• 极化性: 41.496807 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6