3,5-difluoro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide

• ChemBase编号: 464873
• 分子式: C23H28F2N2O2
• 平均质量: 402.4774264
• 单一同位素质量: 402.21188459
• SMILES: C(=O)(c1cc(cc(c1)F)F)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C23H28F2N2O2/c1-26(23(28)19-12-20(24)14-21(25)13-19)15-18-4-3-10-27(16-18)11-9-17-5-7-22(29-2)8-6-17/h5-8,12-14,18H,3-4,9-11,15-16H2,1-2H3
• InChIKey: MXFLOVRFZRGJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide
• IUPAC传统名: 3,5-difluoro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide
• 别名: 3,5-difluoro-N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6982468
• LogD (pH = 7.4): 2.2483008
• Log P: 3.941069
• 摩尔折射率: 111.3637 cm^3
• 极化性: 41.89464 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.37
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6