N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]oxolane-2-carboxamide

• ChemBase编号: 550402
• 分子式: C21H29F3N2O2
• 平均质量: 398.4623696
• 单一同位素质量: 398.21811284
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)C3OCCC3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)C1CCCO1
• InChI: InChI=1S/C21H29F3N2O2/c1-25(20(27)19-6-3-13-28-19)15-17-8-11-26(12-9-17)10-7-16-4-2-5-18(14-16)21(22,23)24/h2,4-5,14,17,19H,3,6-13,15H2,1H3
• InChIKey: NYTPGDVSAJKXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]oxolane-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]oxolane-2-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.982641
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06527211
• LogD (pH = 7.4): 1.6822946
• Log P: 3.2390857
• 摩尔折射率: 103.6094 cm^3
• 极化性: 39.022038 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: 3.47
• LOG S: -3.55
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6