2-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}pyridine

• ChemBase编号: 406996
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)C2CN(c3ncccc3)CCC2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C21H25N3O2/c1-16-6-4-8-18(12-16)26-19-14-24(15-19)21(25)17-7-5-11-23(13-17)20-9-2-3-10-22-20/h2-4,6,8-10,12,17,19H,5,7,11,13-15H2,1H3
• InChIKey: NOZPYVJOHCMGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}pyridine
• 别名: 2-(3-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-1-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4934945
• LogD (pH = 7.4): 3.3295321
• Log P: 3.3732154
• 摩尔折射率: 101.7813 cm^3
• 极化性: 38.92933 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4