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

• ChemBase编号: 328011
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2cc(Oc3ccccc3)ccc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H29N5O3/c30-14-6-12-25-24(31)23-18-29(27-26-23)20-8-5-13-28(17-20)16-19-7-4-11-22(15-19)32-21-9-2-1-3-10-21/h1-4,7,9-11,15,18,20,30H,5-6,8,12-14,16-17H2,(H,25,31)
• InChIKey: JVILOWTZYQCIJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17353196
• LogD (pH = 7.4): 1.9261867
• Log P: 2.559224
• 摩尔折射率: 134.1629 cm^3
• 极化性: 46.9366 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.16
• LOG S: -4.71
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9