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

• ChemBase编号: 632312
• 分子式: C23H32FN3O
• 平均质量: 385.5180832
• 单一同位素质量: 385.25294088
• SMILES: c1(n(ccc1)C(C)C)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CC(n1cccc1C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C)C
• InChI: InChI=1S/C23H32FN3O/c1-18(2)27-13-6-9-22(27)23(28)25(3)17-19-10-14-26(15-11-19)16-12-20-7-4-5-8-21(20)24/h4-9,13,18-19H,10-12,14-17H2,1-3H3
• InChIKey: FAEHVOXRKYYTEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1-(propan-2-yl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-1-isopropyl-N-methylpyrrole-2-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-1-isopropyl-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): 0.99883014
• LogD (pH = 7.4): 2.7415307
• Log P: 3.9114256
• 摩尔折射率: 113.4833 cm^3
• 极化性: 42.855244 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: 2.81
• LOG S: -4.41
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 7