2-({[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 362547
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H22N4O2/c23-18(17-10-16(20-21-17)13-6-7-13)22-9-3-5-15(11-22)24-12-14-4-1-2-8-19-14/h1-2,4,8,10,13,15H,3,5-7,9,11-12H2,(H,20,21)
• InChIKey: BNPPZATXRWLXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 9.685175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4051949
• LogD (pH = 7.4): 1.4111555
• Log P: 1.4134513
• 摩尔折射率: 90.6736 cm^3
• 极化性: 34.411793 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.64
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5