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

• ChemBase编号: 729861
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)OC)C)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C20H29N5O3/c1-15-11-16(6-7-19(15)28-2)12-24-9-3-5-17(13-24)25-14-18(22-23-25)20(27)21-8-4-10-26/h6-7,11,14,17,26H,3-5,8-10,12-13H2,1-2H3,(H,21,27)
• InChIKey: MOXCMZKBMJCNAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722129
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1590472
• LogD (pH = 7.4): 0.61362535
• Log P: 1.4146868
• 摩尔折射率: 119.4265 cm^3
• 极化性: 40.912346 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: 1.35
• LOG S: -3.82
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7