1-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}piperidin-3-ol

• ChemBase编号: 465101
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: c1(C(=O)N2CC(O)CCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: OC1CCCN(C1)C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H31ClN2O3/c23-16-7-8-21(20(14-16)22(27)25-11-3-6-18(26)15-25)28-19-9-12-24(13-10-19)17-4-1-2-5-17/h7-8,14,17-19,26H,1-6,9-13,15H2
• InChIKey: HMCQOUYNQPNHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}piperidin-3-ol
• IUPAC传统名: 1-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}piperidin-3-ol
• 别名: 1-{5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]benzoyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49164182
• LogD (pH = 7.4): 0.84656817
• Log P: 2.874582
• 摩尔折射率: 111.5656 cm^3
• 极化性: 43.295998 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.65
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4