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

• ChemBase编号: 673334
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2c3c(ccc2OC)cccc3)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C23H29N5O3/c1-31-22-10-9-17-6-2-3-8-19(17)20(22)15-27-12-4-7-18(14-27)28-16-21(25-26-28)23(30)24-11-5-13-29/h2-3,6,8-10,16,18,29H,4-5,7,11-15H2,1H3,(H,24,30)
• InChIKey: XKGRBVFHCLPUDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9332367
• LogD (pH = 7.4): 0.8272678
• Log P: 1.8907421
• 摩尔折射率: 130.8355 cm^3
• 极化性: 46.62072 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.26
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7