1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine

• ChemBase编号: 603612
• 分子式: C22H24FNO4
• 平均质量: 385.4286632
• 单一同位素质量: 385.16893647
• SMILES: c1(C(=O)C2CN(Cc3cc4c(OCCO4)cc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccc2c(c1)OCCO2)F
• InChI: InChI=1S/C22H24FNO4/c1-26-19-7-5-17(23)12-18(19)22(25)16-3-2-8-24(14-16)13-15-4-6-20-21(11-15)28-10-9-27-20/h4-7,11-12,16H,2-3,8-10,13-14H2,1H3
• InChIKey: UDFVTSZRQLUUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine
• 别名: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl](5-fluoro-2-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.763493
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5717443
• LogD (pH = 7.4): 3.1301196
• Log P: 3.3960629
• 摩尔折射率: 104.2827 cm^3
• 极化性: 40.15902 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -3.13
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4