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

• ChemBase编号: 703657
• 分子式: C24H38FN3O
• 平均质量: 403.5764232
• 单一同位素质量: 403.29989107
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CC1CCN(CC1)C
• Canonical SMILES: CCN(C(=O)CC1CCN(CC1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H38FN3O/c1-3-28(24(29)17-21-9-13-26(2)14-10-21)19-22-7-5-12-27(18-22)15-11-20-6-4-8-23(25)16-20/h4,6,8,16,21-22H,3,5,7,9-15,17-19H2,1-2H3
• InChIKey: OUXACKJYKVAILL-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-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9163136
• LogD (pH = 7.4): 0.48982573
• Log P: 3.133899
• 摩尔折射率: 119.0636 cm^3
• 极化性: 45.853157 Å^3
• 极化表面积: 26.79 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: 2.98
• LOG S: -3.09
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7