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

• ChemBase编号: 746827
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CC(=O)NC)CC2OCCC2)CC1
• Canonical SMILES: CNC(=O)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H35N3O2/c1-24-23(27)17-25(16-22-7-4-12-28-22)15-18-8-10-26(11-9-18)21-13-19-5-2-3-6-20(19)14-21/h2-3,5-6,18,21-22H,4,7-17H2,1H3,(H,24,27)
• InChIKey: IWJGVTLJRWFRJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.785454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5849094
• LogD (pH = 7.4): -0.80339736
• Log P: 2.103672
• 摩尔折射率: 113.6628 cm^3
• 极化性: 44.249622 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7