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

• ChemBase编号: 840648
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-21(2)17-6-5-14(12-20-17)18(23)22-10-7-15(8-11-22)24-16-4-3-9-19-13-16/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3
• InChIKey: ZRNFJWYYBZWFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N,N-dimethyl-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): 1.0217948
• LogD (pH = 7.4): 1.1882237
• Log P: 1.190606
• 摩尔折射率: 93.3423 cm^3
• 极化性: 34.943428 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.37
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3