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

• ChemBase编号: 614295
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(ccc2)C)CC1)C(=O)NC1CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C19H25N5O/c1-14-3-2-4-15(11-14)12-23-9-7-17(8-10-23)24-13-18(21-22-24)19(25)20-16-5-6-16/h2-4,11,13,16-17H,5-10,12H2,1H3,(H,20,25)
• InChIKey: DAGVRBJOPLAWFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84912777
• LogD (pH = 7.4): 0.84053
• Log P: 2.210662
• 摩尔折射率: 109.2376 cm^3
• 极化性: 37.022587 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.41
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5