N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-methyl-2-oxopentanamide

• ChemBase编号: 406735
• 分子式: C22H33FN2O2
• 平均质量: 376.5080232
• 单一同位素质量: 376.25260653
• SMILES: C(=O)(C(=O)CC(C)C)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)C(=O)CC(C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H33FN2O2/c1-4-25(22(27)21(26)13-17(2)3)16-19-8-6-11-24(15-19)12-10-18-7-5-9-20(23)14-18/h5,7,9,14,17,19H,4,6,8,10-13,15-16H2,1-3H3
• InChIKey: QRSFQXHUJGXTAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-methyl-2-oxopentanamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-methyl-2-oxopentanamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-4-methyl-2-oxopentanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7614375
• LogD (pH = 7.4): 3.5192535
• Log P: 4.180015
• 摩尔折射率: 107.8847 cm^3
• 极化性: 41.446476 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.42
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7