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

• ChemBase编号: 621532
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnn(c1)C1CCN(CC1)CCC(c1ccccc1)C)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C20H29N5O2/c1-16(17-5-3-2-4-6-17)7-11-24-12-8-18(9-13-24)25-15-19(22-23-25)20(27)21-10-14-26/h2-6,15-16,18,26H,7-14H2,1H3,(H,21,27)
• InChIKey: QOAKXJMHRXNWJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.697657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7860638
• LogD (pH = 7.4): -0.4039247
• Log P: 1.5618229
• 摩尔折射率: 117.1821 cm^3
• 极化性: 40.22082 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: 1.1
• LOG S: -4.1
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8