1-(2-phenylethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 360998
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H29N5O/c30-24(23-19-29(27-26-23)16-13-20-8-3-1-4-9-20)25-14-17-28-15-7-12-22(18-28)21-10-5-2-6-11-21/h1-6,8-11,19,22H,7,12-18H2,(H,25,30)
• InChIKey: VNUSAFNJNZKSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-phenylethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-phenylethyl)-N-[2-(3-phenyl-1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.71542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3167192
• LogD (pH = 7.4): 3.0878007
• Log P: 3.8613186
• 摩尔折射率: 131.0168 cm^3
• 极化性: 45.430508 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8