N-[1-(methoxymethyl)cyclopentyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 746867
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NC2(COC)CCCC2)CC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H33N3O2/c1-18-6-5-7-19(16-18)24-14-12-23(13-15-24)11-8-20(25)22-21(17-26-2)9-3-4-10-21/h5-7,16H,3-4,8-15,17H2,1-2H3,(H,22,25)
• InChIKey: LXKPDXFPXVTMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.447858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3259955
• LogD (pH = 7.4): 2.0914683
• Log P: 2.8050551
• 摩尔折射率: 106.4271 cm^3
• 极化性: 40.9853 Å^3
• 极化表面积: 44.81 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: 2.45
• LOG S: -3.91
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7