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

• ChemBase编号: 731773
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(n(cnn1)C)C(NC1CCN(c2cc(c3ccc(cc3)C)ccc2)CC1)C
• Canonical SMILES: Cc1ccc(cc1)c1cccc(c1)N1CCC(CC1)NC(c1nncn1C)C
• InChI: InChI=1S/C23H29N5/c1-17-7-9-19(10-8-17)20-5-4-6-22(15-20)28-13-11-21(12-14-28)25-18(2)23-26-24-16-27(23)3/h4-10,15-16,18,21,25H,11-14H2,1-3H3
• InChIKey: WSCOELOQDVNSLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.079453
• LogD (pH = 7.4): 2.8195486
• Log P: 3.3968527
• 摩尔折射率: 117.3216 cm^3
• 极化性: 45.216705 Å^3
• 极化表面积: 45.98 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.5
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5