2-(1-ethylpiperidin-4-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]acetamide

• ChemBase编号: 375595
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(N(Cc1cc2c(CN(C2)C)cc1)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N(Cc1ccc2c(c1)CN(C2)C)C
• InChI: InChI=1S/C20H31N3O/c1-4-23-9-7-16(8-10-23)12-20(24)22(3)13-17-5-6-18-14-21(2)15-19(18)11-17/h5-6,11,16H,4,7-10,12-15H2,1-3H3
• InChIKey: NDNAQGNLBOGWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5503788
• LogD (pH = 7.4): -0.27161542
• Log P: 1.8661963
• 摩尔折射率: 101.0192 cm^3
• 极化性: 38.920174 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.05
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5