2-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 601766
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N(C(=O)CNC(=O)C)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(=O)NCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H35N3O3/c1-18-6-3-4-7-21(18)16-25-11-9-20(10-12-25)15-26(17-22-8-5-13-29-22)23(28)14-24-19(2)27/h3-4,6-7,20,22H,5,8-17H2,1-2H3,(H,24,27)
• InChIKey: MZDURWARPDQCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N~2~-acetyl-N~1~-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N~1~-(tetrahydro-2-furanylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.322682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.836782
• LogD (pH = 7.4): -0.3525279
• Log P: 1.455671
• 摩尔折射率: 115.2404 cm^3
• 极化性: 44.73348 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8