5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)pyridine

• ChemBase编号: 356487
• 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(N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c25-20(16-5-6-19(22-14-16)23-10-1-2-11-23)24-12-7-17(8-13-24)26-18-4-3-9-21-15-18/h3-6,9,14-15,17H,1-2,7-8,10-13H2
• InChIKey: BWVUYDMBFZJFSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)pyridine
• IUPAC传统名: 5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)pyridine
• 别名: 5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-(1-pyrrolidinyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4407259
• LogD (pH = 7.4): 1.5942291
• Log P: 1.5964035
• 摩尔折射率: 100.8833 cm^3
• 极化性: 37.8966 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: 1.79
• LOG S: -4.13
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4