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

• ChemBase编号: 571331
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: n1(nc(cc1)C)CC(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1ccc(n1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O/c1-3-26(22(28)17-27-13-9-18(2)24-27)16-20-7-5-11-25(15-20)12-10-19-6-4-8-21(23)14-19/h4,6,8-9,13-14,20H,3,5,7,10-12,15-17H2,1-2H3
• InChIKey: ZNJDJIFXUWKFRT-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-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2827988
• LogD (pH = 7.4): 1.4426819
• Log P: 2.6924767
• 摩尔折射率: 121.756 cm^3
• 极化性: 42.171852 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.34
• LOG S: -3.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7