N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 481719
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: n1(c(ncc1)C)CCC(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCn1ccnc1C)C
• InChI: InChI=1S/C22H31FN4O/c1-18-24-11-16-27(18)15-10-22(28)25(2)17-20-8-13-26(14-9-20)12-7-19-3-5-21(23)6-4-19/h3-6,11,16,20H,7-10,12-15,17H2,1-2H3
• InChIKey: LKAOIYNLJOCRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(2-methylimidazol-1-yl)propanamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9847887
• LogD (pH = 7.4): 0.4020712
• Log P: 2.2001653
• 摩尔折射率: 110.6029 cm^3
• 极化性: 42.18047 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: 2.49
• LOG S: -3.92
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8