N-(5-methylhexan-2-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 562781
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NC(CCC(C)C)C)cc1
• Canonical SMILES: CC(CCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C)C
• InChI: InChI=1S/C22H36N4O2/c1-17(2)4-5-18(3)24-21-7-6-19(16-23-21)22(27)26-10-8-20(9-11-26)25-12-14-28-15-13-25/h6-7,16-18,20H,4-5,8-15H2,1-3H3,(H,23,24)
• InChIKey: PSCKNSCGOAEKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methylhexan-2-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(5-methylhexan-2-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(1,4-dimethylpentyl)-5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3959426
• LogD (pH = 7.4): 2.0973382
• Log P: 2.401169
• 摩尔折射率: 115.2478 cm^3
• 极化性: 43.62793 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.43
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7