N-(2-hydroxyethyl)-N-methyl-1-[1-(6-methylhept-5-en-2-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 767286
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(nnn(c1)C1CCN(CC1)C(CCC=C(C)C)C)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)C(CCC=C(C)C)C)C
• InChI: InChI=1S/C19H33N5O2/c1-15(2)6-5-7-16(3)23-10-8-17(9-11-23)24-14-18(20-21-24)19(26)22(4)12-13-25/h6,14,16-17,25H,5,7-13H2,1-4H3
• InChIKey: DMULXMOWZAMMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-1-[1-(6-methylhept-5-en-2-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-1-[1-(6-methylhept-5-en-2-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(1,5-dimethyl-4-hexen-1-yl)-4-piperidinyl]-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.848584
• LogD (pH = 7.4): -0.6139136
• Log P: 1.5518279
• 摩尔折射率: 116.4546 cm^3
• 极化性: 39.67172 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 1.03
• LOG S: -3.34
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8