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

• ChemBase编号: 661459
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N(CCCC)C)cc1
• Canonical SMILES: CCCCN(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C21H28N4O2/c1-3-4-12-24(2)20-8-7-17(15-23-20)21(26)25-13-9-18(10-14-25)27-19-6-5-11-22-16-19/h5-8,11,15-16,18H,3-4,9-10,12-14H2,1-2H3
• InChIKey: OYCMCISHJXHKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-butyl-N-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-butyl-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): 2.3524523
• LogD (pH = 7.4): 2.5122306
• Log P: 2.514505
• 摩尔折射率: 107.2159 cm^3
• 极化性: 40.46235 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.74
• LOG S: -4.53
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5