3-acetamido-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide

• ChemBase编号: 473090
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)CCNC(=O)C
• Canonical SMILES: CCN(C(=O)CCNC(=O)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H35N3O2/c1-4-25(22(27)9-13-23-19(3)26)17-20-10-14-24(15-11-20)16-12-21-8-6-5-7-18(21)2/h5-8,20H,4,9-17H2,1-3H3,(H,23,26)
• InChIKey: KUUYPUHAZQQBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: 3-acetamido-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• 别名: N~3~-acetyl-N~1~-ethyl-N~1~-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 16.00982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4001095
• LogD (pH = 7.4): 0.038797565
• Log P: 1.9195639
• 摩尔折射率: 111.1887 cm^3
• 极化性: 42.855633 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.64
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8