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

• ChemBase编号: 347085
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(c2ccccc2)cc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H29N5O2/c1-27(15-16-30)24(31)23-18-29(26-25-23)22-11-13-28(14-12-22)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,18,22,30H,11-17H2,1H3
• InChIKey: TXKIVHGSSLCGQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(4-biphenylylmethyl)-4-piperidinyl]-N-(2-hydroxyethyl)-N-methyl-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): -0.64646786
• LogD (pH = 7.4): 1.0436171
• Log P: 2.4124753
• 摩尔折射率: 133.3104 cm^3
• 极化性: 47.55294 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 3.49
• LOG S: -4.03
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7