N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 448964
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(Cc2c(C1)ccc(c2)CN(C(=O)CCC1CN(CCC1)C)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N(Cc1ccc2c(c1)CN(C2)C)C
• InChI: InChI=1S/C20H31N3O/c1-21-10-4-5-16(12-21)7-9-20(24)23(3)13-17-6-8-18-14-22(2)15-19(18)11-17/h6,8,11,16H,4-5,7,9-10,12-15H2,1-3H3
• InChIKey: XXHIWFOVMQXBBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4039373
• LogD (pH = 7.4): -0.14636548
• Log P: 2.0319107
• 摩尔折射率: 100.7946 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: 1.52
• LOG S: -2.9
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5