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

• ChemBase编号: 642171
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H28N4O2/c27-22(17-8-9-21(24-15-17)25-18-5-2-1-3-6-18)26-13-10-19(11-14-26)28-20-7-4-12-23-16-20/h4,7-9,12,15-16,18-19H,1-3,5-6,10-11,13-14H2,(H,24,25)
• InChIKey: TZDJVYUHUTWKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-cyclohexyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-cyclohexyl-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): 2.1661103
• LogD (pH = 7.4): 2.351904
• Log P: 2.3546107
• 摩尔折射率: 110.1217 cm^3
• 极化性: 41.576565 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: 3.03
• LOG S: -5.54
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5