N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 337164
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)C1NCC=C1
• Canonical SMILES: CCN(C(=O)C1C=CCN1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H33N3O/c1-3-25(22(26)21-9-6-13-23-21)17-19-10-14-24(15-11-19)16-12-20-8-5-4-7-18(20)2/h4-9,19,21,23H,3,10-17H2,1-2H3
• InChIKey: HPSYJKRZWFXOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5483384
• LogD (pH = 7.4): -0.73995787
• Log P: 2.863932
• 摩尔折射率: 109.915 cm^3
• 极化性: 42.228607 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.74
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7