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

• ChemBase编号: 779379
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C20H29N5/c1-17-5-4-6-18(13-17)14-24-11-7-20(8-12-24)25-16-19(21-22-25)15-23-9-2-3-10-23/h4-6,13,16,20H,2-3,7-12,14-15H2,1H3
• InChIKey: WBCFKTREJTZQCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1239035
• LogD (pH = 7.4): 1.0562476
• Log P: 2.7135968
• 摩尔折射率: 113.9848 cm^3
• 极化性: 39.395706 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.62
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5