4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1-methoxypropan-2-yl)benzamide

• ChemBase编号: 520913
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C22H34N2O4/c1-16(15-26-2)23-22(25)17-8-9-20(21(14-17)27-3)28-19-10-12-24(13-11-19)18-6-4-5-7-18/h8-9,14,16,18-19H,4-7,10-13,15H2,1-3H3,(H,23,25)
• InChIKey: SIOYKKCKTXROGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1-methoxypropan-2-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1-methoxypropan-2-yl)benzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxy-N-(2-methoxy-1-methylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.773961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87954533
• LogD (pH = 7.4): 0.46719387
• Log P: 2.4833272
• 摩尔折射率: 110.2861 cm^3
• 极化性: 42.90126 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: 2.38
• LOG S: -4.25
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6