{1-[({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)methyl]cyclobutyl}methanol

• ChemBase编号: 693707
• 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(NCC2(CO)CCC2)cc1
• Canonical SMILES: OCC1(CCC1)CNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c26-16-21(6-1-7-21)15-23-19-3-2-17(14-22-19)20(27)25-8-4-18(5-9-25)24-10-12-28-13-11-24/h2-3,14,18,26H,1,4-13,15-16H2,(H,22,23)
• InChIKey: PZHGALFGQGKKOV-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}amino)methyl]cyclobutyl}methanol
• IUPAC传统名: {1-[({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)methyl]cyclobutyl}methanol
• 别名: {1-[({5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}amino)methyl]cyclobutyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07104
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7594397
• LogD (pH = 7.4): -0.052536577
• Log P: 0.25148278
• 摩尔折射率: 110.5216 cm^3
• 极化性: 41.694294 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.49
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 6