1-(1-{1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 723374
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(C(=O)N2CCC(n3nnc(c3)C(O)C)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C20H26N4O2/c1-14-3-5-16(6-4-14)20(9-10-20)19(26)23-11-7-17(8-12-23)24-13-18(15(2)25)21-22-24/h3-6,13,15,17,25H,7-12H2,1-2H3
• InChIKey: KSPDKSGICRHZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 1-(1-{1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 1-[1-(1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.81668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1398518
• LogD (pH = 7.4): 2.1398525
• Log P: 2.1398528
• 摩尔折射率: 110.8647 cm^3
• 极化性: 38.24347 Å^3
• 极化表面积: 71.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.48
• 极化表面积: 71.25 Å^2