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

• ChemBase编号: 711992
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(cnn1)CC)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: CCn1cnnc1CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-2-25-16-22-23-20(25)15-24-13-9-19(10-14-24)28-18-7-5-17(6-8-18)21(27)26-11-3-4-12-26/h5-8,16,19H,2-4,9-15H2,1H3
• InChIKey: JTVCLVGXVLHUTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1451463
• LogD (pH = 7.4): 0.7997046
• Log P: 0.8453725
• 摩尔折射率: 111.141 cm^3
• 极化性: 41.456093 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.38
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6