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

• ChemBase编号: 612489
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: n1c(n(nc1)C)CCNC1CCN(c2cc(c3cc(ccc3)C)ccc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)N1CCC(CC1)NCCc1ncnn1C
• InChI: InChI=1S/C23H29N5/c1-18-5-3-6-19(15-18)20-7-4-8-22(16-20)28-13-10-21(11-14-28)24-12-9-23-25-17-26-27(23)2/h3-8,15-17,21,24H,9-14H2,1-2H3
• InChIKey: MKDCZDHKFDQRCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-[3-(3-methylphenyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[3-(3-methylphenyl)phenyl]piperidin-4-amine
• 别名: 1-(3'-methyl-3-biphenylyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-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): 0.44154823
• LogD (pH = 7.4): 1.390189
• Log P: 3.6616874
• 摩尔折射率: 127.5369 cm^3
• 极化性: 45.127754 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.93
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6