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

• ChemBase编号: 622077
• 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]2CC[C@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c26-19-4-2-17(3-5-19)23-20-6-1-16(15-22-20)21(27)25-9-7-18(8-10-25)24-11-13-28-14-12-24/h1,6,15,17-19,26H,2-5,7-14H2,(H,22,23)/t17-,19-
• InChIKey: RTNIILXEBYJCBF-UAPYVXQJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256571
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6629463
• LogD (pH = 7.4): 0.03785084
• Log P: 0.34165916
• 摩尔折射率: 110.4895 cm^3
• 极化性: 41.694206 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: 0.22
• LOG S: -3.53
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4