2-cyano-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide

• ChemBase编号: 735730
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-25-14-7-10-20(17-25)18-26(15-13-19-8-3-2-4-9-19)23(27)22-12-6-5-11-21(22)16-24/h2-6,8-9,11-12,20H,7,10,13-15,17-18H2,1H3
• InChIKey: UUXNEWNWYLPKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 2-cyano-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• 别名: 2-cyano-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.60043716
• LogD (pH = 7.4): 2.2855043
• Log P: 3.6694324
• 摩尔折射率: 110.1893 cm^3
• 极化性: 41.97858 Å^3
• 极化表面积: 47.34 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: 2.66
• LOG S: -4.37
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 6