3-chloro-N-cyclopentyl-4-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 683616
• 分子式: C23H29ClN2O4
• 平均质量: 432.94036
• 单一同位素质量: 432.1815851
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3oc(cc3)CO)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H29ClN2O4/c24-21-13-16(23(28)25-17-3-1-2-4-17)5-8-22(21)30-18-9-11-26(12-10-18)14-19-6-7-20(15-27)29-19/h5-8,13,17-18,27H,1-4,9-12,14-15H2,(H,25,28)
• InChIKey: DWHCAJWPDBRSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-cyclopentyl-4-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 13.689985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66306186
• LogD (pH = 7.4): 2.3587008
• Log P: 2.8128147
• 摩尔折射率: 116.8623 cm^3
• 极化性: 44.9927 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -5.47
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7