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

• ChemBase编号: 547234
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: c1(n(C2CC2)ccc1)C(=O)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cccn1C1CC1)C
• InChI: InChI=1S/C23H30FN3O/c1-25(23(28)22-5-3-14-27(22)21-10-11-21)16-19-4-2-13-26(17-19)15-12-18-6-8-20(24)9-7-18/h3,5-9,14,19,21H,2,4,10-13,15-17H2,1H3
• InChIKey: OHGNILRUPCKRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrrole-2-carboxamide
• 别名: 1-cyclopropyl-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-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): 0.42255795
• LogD (pH = 7.4): 1.9946878
• Log P: 3.645164
• 摩尔折射率: 111.4283 cm^3
• 极化性: 42.12589 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.83
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 7