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

• ChemBase编号: 783004
• 分子式: C23H34FN3O2
• 平均质量: 403.5333632
• 单一同位素质量: 403.26350556
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCCCC1=O)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H34FN3O2/c1-2-26(23(29)18-27-13-4-3-10-22(27)28)17-20-8-6-12-25(16-20)14-11-19-7-5-9-21(24)15-19/h5,7,9,15,20H,2-4,6,8,10-14,16-18H2,1H3
• InChIKey: QPRAECNJNMVHRZ-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)-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.478865
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7257538
• LogD (pH = 7.4): 0.99885243
• Log P: 2.248636
• 摩尔折射率: 113.9587 cm^3
• 极化性: 43.702877 Å^3
• 极化表面积: 43.86 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: 3.35
• LOG S: -2.48
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7