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

• ChemBase编号: 730082
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC2CCSC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CSCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H24N4O2S/c25-20(15-3-4-19(22-12-15)23-16-7-11-27-14-16)24-9-5-17(6-10-24)26-18-2-1-8-21-13-18/h1-4,8,12-13,16-17H,5-7,9-11,14H2,(H,22,23)
• InChIKey: XQVNMJRRVREQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-N-(thiolan-3-yl)pyridin-2-amine
• IUPAC传统名: 5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-N-(thiolan-3-yl)pyridin-2-amine
• 别名: 5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-N-(tetrahydro-3-thienyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.36717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0056306
• LogD (pH = 7.4): 1.18946
• Log P: 1.1921333
• 摩尔折射率: 108.8492 cm^3
• 极化性: 40.961967 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: 1.52
• LOG S: -5.06
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5