methyl(oxolan-3-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine

• ChemBase编号: 751386
• 分子式: C21H31F3N2O
• 平均质量: 384.4788496
• 单一同位素质量: 384.23884828
• SMILES: C(c1cc(CCN2CCC(CN(CC3COCC3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(CC1COCC1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H31F3N2O/c1-25(15-19-8-12-27-16-19)14-18-6-10-26(11-7-18)9-5-17-3-2-4-20(13-17)21(22,23)24/h2-4,13,18-19H,5-12,14-16H2,1H3
• InChIKey: VDJACOJFQRZQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxolan-3-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• IUPAC传统名: methyl(oxolan-3-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• 别名: N-methyl-1-(tetrahydrofuran-3-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1922228
• LogD (pH = 7.4): -1.2351415
• Log P: 3.5873342
• 摩尔折射率: 104.1922 cm^3
• 极化性: 39.26818 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.94
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8