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

• ChemBase编号: 599276
• 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(NCC(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC(C)(C)C)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H28N4O2/c1-21(2,3)15-24-19-7-6-16(13-23-19)20(26)25-11-8-17(9-12-25)27-18-5-4-10-22-14-18/h4-7,10,13-14,17H,8-9,11-12,15H2,1-3H3,(H,23,24)
• InChIKey: ITJFOWQVQGWKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethylpropyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(2,2-dimethylpropyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(2,2-dimethylpropyl)-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: 1
• LogD (pH = 5.5): 1.9821212
• LogD (pH = 7.4): 2.1748176
• Log P: 2.1776443
• 摩尔折射率: 107.2498 cm^3
• 极化性: 40.462868 Å^3
• 极化表面积: 67.35 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: 2.85
• LOG S: -5.05
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6