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

• ChemBase编号: 615440
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(C(=O)NC2CCNCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CCNCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35N3O3/c1-28-20-6-7-22(21(16-20)23(27)25-17-8-12-24-13-9-17)29-19-10-14-26(15-11-19)18-4-2-3-5-18/h6-7,16-19,24H,2-5,8-15H2,1H3,(H,25,27)
• InChIKey: UZVYVXUIVQNKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(piperidin-4-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(piperidin-4-yl)benzamide
• 别名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-piperidin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.834297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.835672
• LogD (pH = 7.4): -2.8310235
• Log P: 1.7574859
• 摩尔折射率: 114.9802 cm^3
• 极化性: 44.844715 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.21
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6