2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(3-methoxypropyl)benzamide

• ChemBase编号: 415502
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H34N2O4/c1-26-15-5-12-23-22(25)20-16-19(27-2)8-9-21(20)28-18-10-13-24(14-11-18)17-6-3-4-7-17/h8-9,16-18H,3-7,10-15H2,1-2H3,(H,23,25)
• InChIKey: DEFNUYCQDVOUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(3-methoxypropyl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(3-methoxypropyl)benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-(3-methoxypropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.727469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2462766
• LogD (pH = 7.4): 0.07395932
• Log P: 2.1267118
• 摩尔折射率: 110.7327 cm^3
• 极化性: 42.9016 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.18
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7