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

• ChemBase编号: 574322
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)Oc1ccccc1)NC1CC1
• InChI: InChI=1S/C24H27N5O2/c30-24(25-19-9-10-19)23-17-29(27-26-23)20-11-13-28(14-12-20)16-18-5-4-8-22(15-18)31-21-6-2-1-3-7-21/h1-8,15,17,19-20H,9-14,16H2,(H,25,30)
• InChIKey: JETSTZIZORMFFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5607392
• LogD (pH = 7.4): 2.3348606
• Log P: 3.1975276
• 摩尔折射率: 130.4372 cm^3
• 极化性: 45.583405 Å^3
• 极化表面积: 72.28 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: 4.6
• LOG S: -5.37
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7