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

• ChemBase编号: 635218
• 分子式: C21H33FN2O
• 平均质量: 348.4979232
• 单一同位素质量: 348.25769191
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CC(C)C
• Canonical SMILES: CCN(C(=O)CC(C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H33FN2O/c1-4-24(21(25)13-17(2)3)16-19-8-6-11-23(15-19)12-10-18-7-5-9-20(22)14-18/h5,7,9,14,17,19H,4,6,8,10-13,15-16H2,1-3H3
• InChIKey: YBXULXROXJVQHO-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)-3-methylbutanamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-3-methylbutanamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-3-methylbutanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9164048
• LogD (pH = 7.4): 2.6410112
• Log P: 3.8907952
• 摩尔折射率: 102.5387 cm^3
• 极化性: 39.52929 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.93
• LOG S: -3.89
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6