1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-4-ol

• ChemBase编号: 748130
• 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(N2CCC(CC2)O)cc1
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c25-18-5-9-23(10-6-18)19-2-1-16(15-21-19)20(26)24-7-3-17(4-8-24)22-11-13-27-14-12-22/h1-2,15,17-18,25H,3-14H2
• InChIKey: KQAQNEINCKZWFI-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}piperidin-4-ol
• IUPAC传统名: 1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-4-ol
• 别名: 1-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.091398
• LogD (pH = 7.4): -0.42043003
• Log P: -0.11756753
• 摩尔折射率: 105.7649 cm^3
• 极化性: 39.85677 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.66
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 3