N-cyclopropyl-2-ethyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)butanamide

• ChemBase编号: 540034
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N(C(=O)C(CC)CC)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: CCC(C(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)CC
• InChI: InChI=1S/C23H36N2O2/c1-3-20(4-2)23(26)25(21-11-12-21)18-19-9-8-10-22(17-19)27-16-15-24-13-6-5-7-14-24/h8-10,17,20-21H,3-7,11-16,18H2,1-2H3
• InChIKey: WBCJDSUFNSFMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-ethyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)butanamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)butanamide
• 别名: N-cyclopropyl-2-ethyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3330789
• LogD (pH = 7.4): 2.9902499
• Log P: 4.4511003
• 摩尔折射率: 111.1108 cm^3
• 极化性: 43.59576 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8