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

• ChemBase编号: 673239
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)OCc1cccnc1)CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-4-25-20(12-18(23-25)11-16(2)3)21(26)24-10-6-8-19(14-24)27-15-17-7-5-9-22-13-17/h5,7,9,12-13,16,19H,4,6,8,10-11,14-15H2,1-3H3
• InChIKey: APVAGHWGKJOZNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4045637
• LogD (pH = 7.4): 2.4639645
• Log P: 2.4647908
• 摩尔折射率: 117.5377 cm^3
• 极化性: 40.57023 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.68
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7