1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 524672
• 分子式: C22H22F3NO4
• 平均质量: 421.4095896
• 单一同位素质量: 421.15009285
• SMILES: C(c1cc(C(=O)C2CN(Cc3cc4c(c(c3)OC)OCO4)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2cccc(c2)C(F)(F)F)cc2c1OCO2
• InChI: InChI=1S/C22H22F3NO4/c1-28-18-8-14(9-19-21(18)30-13-29-19)11-26-7-3-5-16(12-26)20(27)15-4-2-6-17(10-15)22(23,24)25/h2,4,6,8-10,16H,3,5,7,11-13H2,1H3
• InChIKey: YUNNFRFWIONAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.359018
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3972938
• LogD (pH = 7.4): 3.9658976
• Log P: 4.2413106
• 摩尔折射率: 104.8495 cm^3
• 极化性: 39.71699 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: 4.71
• LOG S: -3.6
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4