4-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propoxy}benzamide

• ChemBase编号: 742776
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(CN(CCCOc2ccc(C(=O)N)cc2)CCC1)(CC1CC1)CO
• Canonical SMILES: OCC1(CCCN(C1)CCCOc1ccc(cc1)C(=O)N)CC1CC1
• InChI: InChI=1S/C20H30N2O3/c21-19(24)17-5-7-18(8-6-17)25-12-2-11-22-10-1-9-20(14-22,15-23)13-16-3-4-16/h5-8,16,23H,1-4,9-15H2,(H2,21,24)
• InChIKey: BCMAFVXDPOULRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propoxy}benzamide
• IUPAC传统名: 4-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propoxy}benzamide
• 别名: 4-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]propoxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.487726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4960818
• LogD (pH = 7.4): 0.025673864
• Log P: 1.7698183
• 摩尔折射率: 99.2189 cm^3
• 极化性: 38.463963 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.84
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 9