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

• ChemBase编号: 349327
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nnn(c1)C1CN(Cc2c3c(ccc2)cccc3)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H27N5O2/c28-13-5-11-23-22(29)21-16-27(25-24-21)19-9-4-12-26(15-19)14-18-8-3-7-17-6-1-2-10-20(17)18/h1-3,6-8,10,16,19,28H,4-5,9,11-15H2,(H,23,29)
• InChIKey: NUFUIFXWMVSQOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1058662
• LogD (pH = 7.4): 0.52637404
• Log P: 2.0484133
• 摩尔折射率: 124.3723 cm^3
• 极化性: 44.10638 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.16
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7