5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(pentan-3-yl)pyridin-2-amine

• ChemBase编号: 496507
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NC(CC)CC)cc1
• Canonical SMILES: CCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)CC
• InChI: InChI=1S/C20H32N4O2/c1-3-17(4-2)22-19-6-5-16(15-21-19)20(25)24-9-7-18(8-10-24)23-11-13-26-14-12-23/h5-6,15,17-18H,3-4,7-14H2,1-2H3,(H,21,22)
• InChIKey: AUHXIILZVIVGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(pentan-3-yl)pyridin-2-amine
• IUPAC传统名: 5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(pentan-3-yl)pyridin-2-amine
• 别名: N-(1-ethylpropyl)-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): -0.25712156
• LogD (pH = 7.4): 1.4437248
• Log P: 1.7475349
• 摩尔折射率: 106.0212 cm^3
• 极化性: 39.94632 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6