(1S,2S)-2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)cyclohexan-1-ol

• ChemBase编号: 477840
• 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(N[C@@H]2[C@@H](O)CCCC2)cc1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c26-19-4-2-1-3-18(19)23-20-6-5-16(15-22-20)21(27)25-9-7-17(8-10-25)24-11-13-28-14-12-24/h5-6,15,17-19,26H,1-4,7-14H2,(H,22,23)/t18-,19-/m0/s1
• InChIKey: KATFTAWYRHQAIT-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)cyclohexan-1-ol
• 别名: (1S*,2S*)-2-({5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}amino)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.589606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3455107
• LogD (pH = 7.4): 0.34987155
• Log P: 0.6534741
• 摩尔折射率: 110.1815 cm^3
• 极化性: 41.694126 Å^3
• 极化表面积: 77.93 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: 2
• Log P: 0.3
• LOG S: -3.6
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4