2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyridin-3-ol

• ChemBase编号: 730151
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: C(=O)(N1CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1)c1ncccc1O
• Canonical SMILES: Oc1cccnc1C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H25F2N3O2/c23-18-4-1-3-17(20(18)24)13-26-10-6-15(7-11-26)16-8-12-27(14-16)22(29)21-19(28)5-2-9-25-21/h1-5,9,15-16,28H,6-8,10-14H2
• InChIKey: ZHXWBAPXWCBZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyridin-3-ol
• IUPAC传统名: 2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyridin-3-ol
• 别名: 2-({3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.3069873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4240241
• LogD (pH = 7.4): 2.903132
• Log P: 2.8666384
• 摩尔折射率: 107.1143 cm^3
• 极化性: 40.31916 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.61
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4