3-[({1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 725298
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H26N4O/c1-22-19(16-6-7-16)17(11-21-22)12-23-9-3-5-18(13-23)24-14-15-4-2-8-20-10-15/h2,4,8,10-11,16,18H,3,5-7,9,12-14H2,1H3
• InChIKey: SDPHGLQTTBLBBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-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): -0.75227433
• LogD (pH = 7.4): 1.056685
• Log P: 1.891223
• 摩尔折射率: 106.5576 cm^3
• 极化性: 36.680603 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -0.54
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6