1-[(2,5-dimethylphenyl)methyl]-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 508225
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: n1(c(nnc1C1CCN(Cc2c(ccc(c2)C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cc(C)ccc1C)CN1CCCC1
• InChI: InChI=1S/C23H35N5/c1-4-28-22(17-26-11-5-6-12-26)24-25-23(28)20-9-13-27(14-10-20)16-21-15-18(2)7-8-19(21)3/h7-8,15,20H,4-6,9-14,16-17H2,1-3H3
• InChIKey: XAOCZEPZTFPPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylphenyl)methyl]-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2,5-dimethylphenyl)methyl]-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,5-dimethylbenzyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5800102
• LogD (pH = 7.4): 1.3699275
• Log P: 3.2561753
• 摩尔折射率: 119.147 cm^3
• 极化性: 44.775646 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.22
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6