N-[(3-methylphenyl)methyl]-3-(1-methylpiperidin-3-yl)-N-(propan-2-yl)propanamide

• ChemBase编号: 686789
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N(C(=O)CCC1CN(CCC1)C)(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N(C(C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C20H32N2O/c1-16(2)22(15-19-8-5-7-17(3)13-19)20(23)11-10-18-9-6-12-21(4)14-18/h5,7-8,13,16,18H,6,9-12,14-15H2,1-4H3
• InChIKey: PZVCJQOUUUHSDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-3-(1-methylpiperidin-3-yl)-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-N-[(3-methylphenyl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-3-(1-methylpiperidin-3-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3824103
• LogD (pH = 7.4): 1.9314742
• Log P: 3.626091
• 摩尔折射率: 97.9059 cm^3
• 极化性: 38.064682 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6