3-(4-{1-[(2-methoxypyridin-3-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol

• ChemBase编号: 516011
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(nccc1)OC)CN1CC(c2cc(c3cc(O)ccc3)ncc2)CC1
• Canonical SMILES: COc1ncccc1CN1CCC(C1)c1ccnc(c1)c1cccc(c1)O
• InChI: InChI=1S/C22H23N3O2/c1-27-22-19(5-3-9-24-22)15-25-11-8-18(14-25)16-7-10-23-21(13-16)17-4-2-6-20(26)12-17/h2-7,9-10,12-13,18,26H,8,11,14-15H2,1H3
• InChIKey: BBAUQYUOXPNPPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.665162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5691301
• LogD (pH = 7.4): 2.323617
• Log P: 3.3143878
• 摩尔折射率: 105.9163 cm^3
• 极化性: 42.156773 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.33
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5