N,N-dimethyl-4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 776809
• 分子式: C19H26F3N3O2
• 平均质量: 385.4238496
• 单一同位素质量: 385.19771175
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1)N(C)C
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H26F3N3O2/c1-24(2)18(27)25-10-8-14(9-11-25)6-7-17(26)23-13-15-4-3-5-16(12-15)19(20,21)22/h3-5,12,14H,6-11,13H2,1-2H3,(H,23,26)
• InChIKey: DPXLFQZXWZZGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-(3-oxo-3-{[3-(trifluoromethyl)benzyl]amino}propyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.951919
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.256206
• LogD (pH = 7.4): 2.256206
• Log P: 2.2562063
• 摩尔折射率: 97.5926 cm^3
• 极化性: 36.34419 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6