2-methyl-3-({4-[2-(thiophen-2-yl)azetidine-1-carbonyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 639254
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)C2(Oc3c(nccc3)C)CCNCC2)C(c2sccc2)CC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccnc1C)N1CCC1c1cccs1
• InChI: InChI=1S/C19H23N3O2S/c1-14-16(4-2-9-21-14)24-19(7-10-20-11-8-19)18(23)22-12-6-15(22)17-5-3-13-25-17/h2-5,9,13,15,20H,6-8,10-12H2,1H3
• InChIKey: FFKZSVFTSKHEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({4-[2-(thiophen-2-yl)azetidine-1-carbonyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 2-methyl-3-({4-[2-(thiophen-2-yl)azetidine-1-carbonyl]piperidin-4-yl}oxy)pyridine
• 别名: 2-methyl-3-[(4-{[2-(2-thienyl)azetidin-1-yl]carbonyl}piperidin-4-yl)oxy]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2294955
• LogD (pH = 7.4): -0.8782147
• Log P: 1.3051268
• 摩尔折射率: 96.9213 cm^3
• 极化性: 37.97704 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.27
• LOG S: -2.89
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4