3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[4-(difluoromethoxy)phenyl]methyl}piperidine

• ChemBase编号: 476429
• 分子式: C21H21F2NO4
• 平均质量: 389.3925464
• 单一同位素质量: 389.1438646
• SMILES: C(=O)(C1CN(Cc2ccc(OC(F)F)cc2)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)F
• InChI: InChI=1S/C21H21F2NO4/c22-21(23)28-17-6-3-14(4-7-17)11-24-9-1-2-16(12-24)20(25)15-5-8-18-19(10-15)27-13-26-18/h3-8,10,16,21H,1-2,9,11-13H2
• InChIKey: LFQVNQATVJTQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[4-(difluoromethoxy)phenyl]methyl}piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[4-(difluoromethoxy)phenyl]methyl}piperidine
• 别名: 1,3-benzodioxol-5-yl{1-[4-(difluoromethoxy)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.497215
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9612777
• LogD (pH = 7.4): 3.703462
• Log P: 4.2902203
• 摩尔折射率: 98.8847 cm^3
• 极化性: 38.107758 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -2.95
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5