4-phenyl-1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}azepane

• ChemBase编号: 398679
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H31N5O/c28-22(21-18-27(24-23-21)17-16-25-12-5-2-6-13-25)26-14-7-10-20(11-15-26)19-8-3-1-4-9-19/h1,3-4,8-9,18,20H,2,5-7,10-17H2
• InChIKey: JMPNMTWRMRBGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}azepane
• IUPAC传统名: 4-phenyl-1-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}azepane
• 别名: 4-phenyl-1-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34596756
• LogD (pH = 7.4): 2.0804555
• Log P: 3.2888412
• 摩尔折射率: 123.3659 cm^3
• 极化性: 42.624386 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5