N-(2-hydroxyethyl)-1-[1-(3-phenylpropyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 750450
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nnn(c1)C1CN(CCCc2ccccc2)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H27N5O2/c25-13-10-20-19(26)18-15-24(22-21-18)17-9-5-12-23(14-17)11-4-8-16-6-2-1-3-7-16/h1-3,6-7,15,17,25H,4-5,8-14H2,(H,20,26)
• InChIKey: RYSKPTXMSRKTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-[1-(3-phenylpropyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-[1-(3-phenylpropyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-[1-(3-phenylpropyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5130184
• LogD (pH = 7.4): 0.034233138
• Log P: 1.7322067
• 摩尔折射率: 112.4127 cm^3
• 极化性: 38.383114 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.83
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8