N-methyl-N-(propan-2-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 630185
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N(C(C)C)C)cc1
• Canonical SMILES: CC(N(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-15(2)23(3)19-7-6-16(13-22-19)20(25)24-11-8-17(9-12-24)26-18-5-4-10-21-14-18/h4-7,10,13-15,17H,8-9,11-12H2,1-3H3
• InChIKey: SLECPDPZKOHJFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(propan-2-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-isopropyl-N-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-isopropyl-N-methyl-5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8072985
• LogD (pH = 7.4): 1.9617988
• Log P: 1.963989
• 摩尔折射率: 102.5097 cm^3
• 极化性: 38.62196 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.0
• LOG S: -4.11
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4