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

• ChemBase编号: 458270
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: C(=O)(CCn1nccc1)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCn1cccn1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O/c1-2-26(22(28)10-15-27-13-5-11-24-27)18-20-7-4-12-25(17-20)14-9-19-6-3-8-21(23)16-19/h3,5-6,8,11,13,16,20H,2,4,7,9-10,12,14-15,17-18H2,1H3
• InChIKey: JVOTXPRWECIPTL-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)-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-3-(pyrazol-1-yl)propanamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17640574
• LogD (pH = 7.4): 1.5483336
• Log P: 2.7981193
• 摩尔折射率: 121.8639 cm^3
• 极化性: 42.251904 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8