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

• ChemBase编号: 596104
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nnn(c1)C1CN(Cc2cc3c(cc2)cccc3)CCC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H27N5O2/c1-25(11-12-28)22(29)21-16-27(24-23-21)20-7-4-10-26(15-20)14-17-8-9-18-5-2-3-6-19(18)13-17/h2-3,5-6,8-9,13,16,20,28H,4,7,10-12,14-15H2,1H3
• InChIKey: XBHQRBDOZFVDRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6907673
• LogD (pH = 7.4): 1.0543176
• Log P: 2.2121296
• 摩尔折射率: 124.4036 cm^3
• 极化性: 44.10552 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.4
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6