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

• ChemBase编号: 721472
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nnn(c1)C1CN(Cc2cc(ccc2)C)CCC1)C(=O)N1CCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H27N5O/c1-16-6-4-7-17(12-16)13-23-9-5-8-18(14-23)25-15-19(21-22-25)20(26)24-10-2-3-11-24/h4,6-7,12,15,18H,2-3,5,8-11,13-14H2,1H3
• InChIKey: NVCZXMLXFAYWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-3-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(3-methylbenzyl)-3-[4-(1-pyrrolidinylcarbonyl)-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): -0.034996524
• LogD (pH = 7.4): 1.717956
• Log P: 2.8319738
• 摩尔折射率: 114.2433 cm^3
• 极化性: 38.86282 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.61
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4