3-(4-methoxypyridin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 788966
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c2cc(ccn2)OC)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: COc1ccnc(c1)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C19H24N2O2/c1-23-18-7-9-21-19(13-18)15-10-14(11-17(22)12-15)5-6-16-4-2-3-8-20-16/h7,9-13,16,20,22H,2-6,8H2,1H3
• InChIKey: VLEZOHVAXIAMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxypyridin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(4-methoxypyridin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(4-methoxypyridin-2-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.580417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15384653
• LogD (pH = 7.4): 0.8685585
• Log P: 2.691094
• 摩尔折射率: 91.5256 cm^3
• 极化性: 37.147808 Å^3
• 极化表面积: 54.38 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: 2
• Log P: 3.23
• LOG S: -2.65
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5