3-(3,5-dimethylphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 432054
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N(C(=O)CCc1cc(cc(c1)C)C)(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCc1cc(C)cc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C23H31N3O/c1-18-14-19(2)16-21(15-18)4-5-23(27)26(17-20-6-10-24-11-7-20)22-8-12-25(3)13-9-22/h6-7,10-11,14-16,22H,4-5,8-9,12-13,17H2,1-3H3
• InChIKey: ZGRCUNUHBKGGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-(3,5-dimethylphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3099563
• LogD (pH = 7.4): 2.1690834
• Log P: 3.2564218
• 摩尔折射率: 111.5714 cm^3
• 极化性: 42.994606 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.8
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6