(1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-yl)methanol

• ChemBase编号: 661247
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N2CC(CC2)CO)cc1
• Canonical SMILES: OCC1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c26-15-16-5-9-25(14-16)20-4-3-17(12-23-20)21(27)24-10-6-18(7-11-24)28-19-2-1-8-22-13-19/h1-4,8,12-13,16,18,26H,5-7,9-11,14-15H2
• InChIKey: IZAZDROBUNUQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-yl)methanol
• IUPAC传统名: (1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-yl)methanol
• 别名: [1-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.428478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41124445
• LogD (pH = 7.4): 0.56409043
• Log P: 0.5662544
• 摩尔折射率: 107.1848 cm^3
• 极化性: 40.371384 Å^3
• 极化表面积: 78.79 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: 0.16
• LOG S: -3.44
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5