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

• ChemBase编号: 552866
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CC(CC2)CO)cc1
• Canonical SMILES: OCC1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c25-15-16-3-6-24(14-16)19-2-1-17(13-21-19)20(26)23-7-4-18(5-8-23)22-9-11-27-12-10-22/h1-2,13,16,18,25H,3-12,14-15H2
• InChIKey: GZIJNBWVJKVIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-yl)methanol
• IUPAC传统名: (1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-yl)methanol
• 别名: (1-{5-[(4-morpholin-4-ylpiperidin-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): -2.0334935
• LogD (pH = 7.4): -0.3628284
• Log P: -0.05997872
• 摩尔折射率: 105.8831 cm^3
• 极化性: 39.856766 Å^3
• 极化表面积: 69.14 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: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.36
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 4