N-{2-[(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]ethyl}acetamide

• ChemBase编号: 743106
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCCNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H36N4O2/c1-18-5-3-4-6-21(18)17-26-13-9-22(10-14-26)27-15-7-20(8-16-27)23(29)25-12-11-24-19(2)28/h3-6,20,22H,7-17H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: HMAKLACHYLQHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.480552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3472023
• LogD (pH = 7.4): -1.8620858
• Log P: 0.966577
• 摩尔折射率: 117.5874 cm^3
• 极化性: 45.569035 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.85
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7