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

• ChemBase编号: 373321
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C24H29N5O3/c1-27(14-15-30)24(31)23-18-29(26-25-23)20-10-12-28(13-11-20)17-19-6-5-9-22(16-19)32-21-7-3-2-4-8-21/h2-9,16,18,20,30H,10-15,17H2,1H3
• InChIKey: GCCIUFQLNHKDFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37053457
• LogD (pH = 7.4): 1.4035995
• Log P: 2.2655373
• 摩尔折射率: 134.415 cm^3
• 极化性: 46.93654 Å^3
• 极化表面积: 83.72 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: 1
• Log P: 3.7
• LOG S: -3.88
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 8