1-{2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 818235
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(N2CCC(CC2)OCc2cnccc2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c25-16-4-9-24(13-16)18-3-8-21-19(22-18)23-10-5-17(6-11-23)26-14-15-2-1-7-20-12-15/h1-3,7-8,12,16-17,25H,4-6,9-11,13-14H2
• InChIKey: FTHJDJVSPHFRIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[4-(3-pyridinylmethoxy)-1-piperidinyl]-4-pyrimidinyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.054111656
• LogD (pH = 7.4): 1.1496236
• Log P: 1.2651534
• 摩尔折射率: 101.6291 cm^3
• 极化性: 37.786594 Å^3
• 极化表面积: 74.61 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: 1.07
• LOG S: -1.41
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5