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

• ChemBase编号: 440071
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCC(C)C)cc1
• Canonical SMILES: CC(CNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-15(2)13-20-18-4-3-16(14-21-18)19(24)23-7-5-17(6-8-23)22-9-11-25-12-10-22/h3-4,14-15,17H,5-13H2,1-2H3,(H,20,21)
• InChIKey: DLWCRWYQTCNXGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(2-methylpropyl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-isobutyl-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): -0.8383988
• LogD (pH = 7.4): 0.8693591
• Log P: 1.1734103
• 摩尔折射率: 101.55 cm^3
• 极化性: 38.10642 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.92
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5