1-[4-(3-methoxyphenyl)phenyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 615429
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1nc([nH]c1CCNC1CCN(c2ccc(c3cc(OC)ccc3)cc2)CC1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C23H29N5O/c1-17-25-23(27-26-17)10-13-24-20-11-14-28(15-12-20)21-8-6-18(7-9-21)19-4-3-5-22(16-19)29-2/h3-9,16,20,24H,10-15H2,1-2H3,(H,25,26,27)
• InChIKey: YVSCWVIQIYDWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxyphenyl)phenyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(3-methoxyphenyl)phenyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-(3'-methoxy-4-biphenylyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 11.437833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91728145
• LogD (pH = 7.4): 0.003853724
• Log P: 2.1437342
• 摩尔折射率: 118.4931 cm^3
• 极化性: 45.859585 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.13
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7