2-[({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 512157
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC(C1)OCc1ccccn1)Cl)C
• InChI: InChI=1S/C18H25ClN4O/c1-3-17-16(18(19)22(2)21-17)12-23-10-6-8-15(11-23)24-13-14-7-4-5-9-20-14/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3
• InChIKey: JEYGHHSMRMQIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(5-chloro-3-ethyl-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): 0.7044962
• LogD (pH = 7.4): 2.2498822
• Log P: 2.5003257
• 摩尔折射率: 107.7166 cm^3
• 极化性: 37.476917 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: 2.31
• LOG S: -1.41
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6