1-(1-methylpiperidin-4-yl)-4-[3-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine

• ChemBase编号: 401986
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1OCCC1)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCCO1
• InChI: InChI=1S/C21H31N3O3/c1-22-11-6-18(7-12-22)23-13-8-19(9-14-23)27-20-5-2-4-17(16-20)21(25)24-10-3-15-26-24/h2,4-5,16,18-19H,3,6-15H2,1H3
• InChIKey: RTCKIFZEMDCKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-[3-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-[3-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine
• 别名: 4-[3-(2-isoxazolidinylcarbonyl)phenoxy]-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7693455
• LogD (pH = 7.4): -1.2027701
• Log P: 1.206717
• 摩尔折射率: 106.5418 cm^3
• 极化性: 41.175606 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.58
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4