4-methyl-2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenol

• ChemBase编号: 792691
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(CN2CC(OCc3cnccc3)CCC2)c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)CN1CCCC(C1)OCc1cccnc1)O
• InChI: InChI=1S/C19H24N2O2/c1-15-6-7-19(22)17(10-15)12-21-9-3-5-18(13-21)23-14-16-4-2-8-20-11-16/h2,4,6-8,10-11,18,22H,3,5,9,12-14H2,1H3
• InChIKey: KVBCUPOFBIQRDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 4-methyl-2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenol
• 别名: 4-methyl-2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.560133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24502714
• LogD (pH = 7.4): 1.3013124
• Log P: 2.2905455
• 摩尔折射率: 92.3332 cm^3
• 极化性: 35.770782 Å^3
• 极化表面积: 45.59 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: 2.8
• LOG S: -0.98
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5