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

• ChemBase编号: 363790
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: n1n(cc(c1)CCC(=O)N(CC1CN(CCc2ccc(F)cc2)CCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCc1cnn(c1)C)C
• InChI: InChI=1S/C22H31FN4O/c1-25(22(28)10-7-19-14-24-26(2)16-19)15-20-4-3-12-27(17-20)13-11-18-5-8-21(23)9-6-18/h5-6,8-9,14,16,20H,3-4,7,10-13,15,17H2,1-2H3
• InChIKey: AXQXAHUQDXYTML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4016358
• LogD (pH = 7.4): 1.1830858
• Log P: 2.8086321
• 摩尔折射率: 122.2399 cm^3
• 极化性: 42.170094 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: 1.93
• LOG S: -4.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8