methyl({1-[1-(2-phenylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine

• ChemBase编号: 616451
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1n(cc(n1)CNC)C1CCN(C(=O)c2c(c3ccccc3)cccc2)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-23-15-18-16-27(25-24-18)19-11-13-26(14-12-19)22(28)21-10-6-5-9-20(21)17-7-3-2-4-8-17/h2-10,16,19,23H,11-15H2,1H3
• InChIKey: PBZISSXPLLDKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[1-(2-phenylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine
• IUPAC传统名: methyl({1-[1-(2-phenylbenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)amine
• 别名: ({1-[1-(2-biphenylylcarbonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.053367134
• LogD (pH = 7.4): 1.6808401
• Log P: 2.4151511
• 摩尔折射率: 121.5732 cm^3
• 极化性: 43.338936 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5