3-[2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 622399
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(Cc2cnc(nc2)COC)C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C20H27N3O2/c1-25-15-20-21-12-17(13-22-20)14-23-10-3-2-6-18(23)9-8-16-5-4-7-19(24)11-16/h4-5,7,11-13,18,24H,2-3,6,8-10,14-15H2,1H3
• InChIKey: PAUTXJOGXAOXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]phenol
• 别名: 3-[2-(1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-2-piperidinyl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 10.115987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26499593
• LogD (pH = 7.4): 2.030083
• Log P: 3.0762403
• 摩尔折射率: 100.1045 cm^3
• 极化性: 38.560085 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -1.9
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7