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

• ChemBase编号: 489995
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c25-20(15-6-7-19(22-13-15)23-16-3-1-4-16)24-11-8-17(9-12-24)26-18-5-2-10-21-14-18/h2,5-7,10,13-14,16-17H,1,3-4,8-9,11-12H2,(H,22,23)
• InChIKey: DCNPRTYECINYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-cyclobutyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-cyclobutyl-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): 1.276973
• LogD (pH = 7.4): 1.4627665
• Log P: 1.4654734
• 摩尔折射率: 100.9197 cm^3
• 极化性: 37.897133 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.91
• LOG S: -4.87
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5