4-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 462351
• 分子式: C18H27FN4O2
• 平均质量: 350.4309832
• 单一同位素质量: 350.21180434
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C18H27FN4O2/c1-4-20-18(25)23-10-8-15(9-11-23)21-17(24)16(22(2)3)13-6-5-7-14(19)12-13/h5-7,12,15-16H,4,8-11H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: XUAWOPWDVIWSIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]-N-ethylpiperidine-1-carboxamide
• 别名: 4-{[(dimethylamino)(3-fluorophenyl)acetyl]amino}-N-ethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.534838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7536039
• LogD (pH = 7.4): 0.5441721
• Log P: 0.6646565
• 摩尔折射率: 95.4102 cm^3
• 极化性: 36.459293 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.16
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5