N-(2-hydroxyethyl)-1-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 785614
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(nnn(c1)C1CN(Cc2c3c(c(cc2)OC)cccc3)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H27N5O3/c1-30-21-9-8-16(18-6-2-3-7-19(18)21)13-26-11-4-5-17(14-26)27-15-20(24-25-27)22(29)23-10-12-28/h2-3,6-9,15,17,28H,4-5,10-14H2,1H3,(H,23,29)
• InChIKey: KGRQYOBVPBFQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-{1-[(4-methoxy-1-naphthyl)methyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6937895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1395236
• LogD (pH = 7.4): 0.58642614
• Log P: 1.8307824
• 摩尔折射率: 125.9701 cm^3
• 极化性: 44.782948 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.82
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6