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

• ChemBase编号: 466681
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c26-16-17-2-1-7-25(15-17)20-4-3-18(14-22-20)21(27)24-8-5-19(6-9-24)23-10-12-28-13-11-23/h3-4,14,17,19,26H,1-2,5-13,15-16H2
• InChIKey: FVEJSRSWDBJCKO-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-3-yl)methanol
• IUPAC传统名: (1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-3-yl)methanol
• 别名: (1-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5889465
• LogD (pH = 7.4): 0.081739336
• Log P: 0.38458994
• 摩尔折射率: 110.4841 cm^3
• 极化性: 41.693665 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: -0.47
• LOG S: -2.94
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 4