2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(1-methoxypropan-2-yl)benzamide

• ChemBase编号: 539870
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: c1(C(=O)NC(COC)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COCC(NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C22H34N2O4/c1-16(15-26-2)23-22(25)20-14-19(27-3)8-9-21(20)28-18-10-12-24(13-11-18)17-6-4-5-7-17/h8-9,14,16-18H,4-7,10-13,15H2,1-3H3,(H,23,25)
• InChIKey: SKAVZSXPKGTSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(1-methoxypropan-2-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(1-methoxypropan-2-yl)benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-(2-methoxy-1-methylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.807528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8896126
• LogD (pH = 7.4): 0.43075624
• Log P: 2.4833272
• 摩尔折射率: 110.2861 cm^3
• 极化性: 42.901554 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.1
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6