4-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 856656
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1n(cc(n1)CCCO)C1CCN(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H27N5O2/c25-14-4-7-17-15-24(22-21-17)18-9-12-23(13-10-18)19(26)20-11-8-16-5-2-1-3-6-16/h1-3,5-6,15,18,25H,4,7-14H2,(H,20,26)
• InChIKey: FCQSFXGICMTCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[4-(3-hydroxypropyl)-1,2,3-triazol-1-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 4-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.053689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0169867
• LogD (pH = 7.4): 1.0169914
• Log P: 1.0169914
• 摩尔折射率: 111.7298 cm^3
• 极化性: 38.279644 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.29
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7