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

• ChemBase编号: 545272
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C16H21ClN4O/c1-12-16(17)15(20-19-12)10-21-8-4-6-14(9-21)22-11-13-5-2-3-7-18-13/h2-3,5,7,14H,4,6,8-11H2,1H3,(H,19,20)
• InChIKey: QPAFYGZASRKTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 13.743321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78860426
• LogD (pH = 7.4): 1.8234062
• Log P: 1.8811041
• 摩尔折射率: 87.7501 cm^3
• 极化性: 33.87833 Å^3
• 极化表面积: 54.04 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: 1.98
• LOG S: -0.92
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5