N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 762065
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)n(ccc1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1cccn1C)C
• InChI: InChI=1S/C21H28FN3O/c1-23-11-4-7-20(23)21(26)24(2)16-18-9-13-25(14-10-18)12-8-17-5-3-6-19(22)15-17/h3-7,11,15,18H,8-10,12-14,16H2,1-2H3
• InChIKey: YTBUYCTYQPIFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpyrrole-2-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.20886102
• LogD (pH = 7.4): 1.9472109
• Log P: 3.1380427
• 摩尔折射率: 104.3159 cm^3
• 极化性: 39.17255 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.46
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6