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

• ChemBase编号: 630753
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)OC)C)CCC1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-16-12-17(7-8-20(16)28-2)13-24-9-5-6-18(14-24)26-15-19(22-23-26)21(27)25-10-3-4-11-25/h7-8,12,15,18H,3-6,9-11,13-14H2,1-2H3
• InChIKey: PHDNFCOHQQIUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-3-methylphenyl)methyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[(4-methoxy-3-methylphenyl)methyl]-3-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(4-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10181563
• LogD (pH = 7.4): 1.8744497
• Log P: 2.6743026
• 摩尔折射率: 120.7065 cm^3
• 极化性: 41.38829 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4