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

• ChemBase编号: 525208
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)COC)CC2OCCC2)CC1
• Canonical SMILES: COCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N2O3/c1-27-17-23(26)25(16-22-7-4-12-28-22)15-18-8-10-24(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
• InChIKey: KJJZXTYVXMVRLO-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-methoxy-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-methoxy-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-methoxy-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.810427
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1294476
• LogD (pH = 7.4): 0.13663778
• Log P: 2.261728
• 摩尔折射率: 111.5839 cm^3
• 极化性: 43.410847 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.24
• LOG S: -3.93
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7