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

• ChemBase编号: 592851
• 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(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)CC
• InChI: InChI=1S/C20H26N4O2/c1-3-23(4-2)19-8-7-16(14-22-19)20(25)24-12-9-17(10-13-24)26-18-6-5-11-21-15-18/h5-8,11,14-15,17H,3-4,9-10,12-13H2,1-2H3
• InChIKey: PRRYZQBZPHAGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N,N-diethyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N,N-diethyl-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): 1.747543
• LogD (pH = 7.4): 1.9020319
• Log P: 1.9042219
• 摩尔折射率: 102.8395 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.99
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3