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

• ChemBase编号: 369295
• 分子式: C23H36FN3O2
• 平均质量: 405.5492432
• 单一同位素质量: 405.27915563
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CN1CCC(CC1)O
• Canonical SMILES: CCN(C(=O)CN1CCC(CC1)O)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H36FN3O2/c1-2-27(23(29)18-26-13-9-22(28)10-14-26)17-20-6-4-11-25(16-20)12-8-19-5-3-7-21(24)15-19/h3,5,7,15,20,22,28H,2,4,6,8-14,16-18H2,1H3
• InChIKey: UZBTXGNANGUCPF-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-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(4-hydroxypiperidin-1-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-(4-hydroxy-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.179248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.145768
• LogD (pH = 7.4): 0.1451736
• Log P: 1.6682297
• 摩尔折射率: 115.9155 cm^3
• 极化性: 44.634205 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.45
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7