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

• ChemBase编号: 553178
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(c(nnc1)CCNC1CCN(c2cc(c3cc(OC)ccc3)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)N1CCC(CC1)NCCc1nncn1C
• InChI: InChI=1S/C23H29N5O/c1-27-17-25-26-23(27)9-12-24-20-10-13-28(14-11-20)21-7-3-5-18(15-21)19-6-4-8-22(16-19)29-2/h3-8,15-17,20,24H,9-14H2,1-2H3
• InChIKey: MRHCIEKUBDKCKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82416123
• LogD (pH = 7.4): 0.13573973
• Log P: 2.3940086
• 摩尔折射率: 118.9491 cm^3
• 极化性: 45.860443 Å^3
• 极化表面积: 55.21 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: 1
• Log P: 1.98
• LOG S: -2.74
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 7