(1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}-3-ethylpiperidin-3-yl)methanol

• ChemBase编号: 615952
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(nc(cc1C)C)Cc1cnc(N2CC(CO)(CCC2)CC)cc1
• Canonical SMILES: CCC1(CO)CCCN(C1)c1ccc(cn1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H28N4O/c1-4-19(14-24)8-5-9-22(13-19)18-7-6-17(11-20-18)12-23-16(3)10-15(2)21-23/h6-7,10-11,24H,4-5,8-9,12-14H2,1-3H3
• InChIKey: MZZYVFXXBGXEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}-3-ethylpiperidin-3-yl)methanol
• IUPAC传统名: (1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]pyridin-2-yl}-3-ethylpiperidin-3-yl)methanol
• 别名: (1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}-3-ethylpiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.070992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8571286
• LogD (pH = 7.4): 2.6601012
• Log P: 2.6984768
• 摩尔折射率: 109.2878 cm^3
• 极化性: 36.87571 Å^3
• 极化表面积: 54.18 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.55
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5