4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methylbenzamide

• ChemBase编号: 563829
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(CCC(Oc2c(cc(C(=O)NC)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H28N2O3/c1-20-19(22)14-7-8-17(18(13-14)23-2)24-16-9-11-21(12-10-16)15-5-3-4-6-15/h7-8,13,15-16H,3-6,9-12H2,1-2H3,(H,20,22)
• InChIKey: SDUMXBPKWDWDDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methylbenzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methylbenzamide
• 别名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.612283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2492261
• LogD (pH = 7.4): 0.097309634
• Log P: 2.1137276
• 摩尔折射率: 94.8238 cm^3
• 极化性: 36.6809 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.71
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5