N-phenyl-1-(2,4,5-trimethylbenzoyl)piperidin-3-amine

• ChemBase编号: 457730
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: C(=O)(N1CC(Nc2ccccc2)CCC1)c1cc(c(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(cc1C(=O)N1CCCC(C1)Nc1ccccc1)C
• InChI: InChI=1S/C21H26N2O/c1-15-12-17(3)20(13-16(15)2)21(24)23-11-7-10-19(14-23)22-18-8-5-4-6-9-18/h4-6,8-9,12-13,19,22H,7,10-11,14H2,1-3H3
• InChIKey: LRWAUYYLAMUAJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-1-(2,4,5-trimethylbenzoyl)piperidin-3-amine
• IUPAC传统名: N-phenyl-1-(2,4,5-trimethylbenzoyl)piperidin-3-amine
• 别名: N-phenyl-1-(2,4,5-trimethylbenzoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5023937
• LogD (pH = 7.4): 4.550911
• Log P: 4.551566
• 摩尔折射率: 101.5474 cm^3
• 极化性: 37.686714 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3