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

• ChemBase编号: 767518
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCCSC)cc1
• Canonical SMILES: CSCCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H24N4O2S/c1-26-12-9-21-18-5-4-15(13-22-18)19(24)23-10-6-16(7-11-23)25-17-3-2-8-20-14-17/h2-5,8,13-14,16H,6-7,9-12H2,1H3,(H,21,22)
• InChIKey: HKMZDKGXYKINNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-[2-(methylthio)ethyl]-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): 1.1529162
• LogD (pH = 7.4): 1.3448952
• Log P: 1.3477094
• 摩尔折射率: 106.2334 cm^3
• 极化性: 39.84634 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -5.06
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6