{1-[1-(4-chloro-2-methoxybenzoyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 482300
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C(=O)(c1c(cc(cc1)Cl)OC)N1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(cc1OC)Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-25-18-11-15(20)4-5-17(18)19(24)22-8-2-3-16(12-22)21-9-6-14(13-23)7-10-21/h4-5,11,14,16,23H,2-3,6-10,12-13H2,1H3
• InChIKey: PRAZZWIAMVCMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-chloro-2-methoxybenzoyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(4-chloro-2-methoxybenzoyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: [1'-(4-chloro-2-methoxybenzoyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88197494
• LogD (pH = 7.4): 0.8718635
• Log P: 1.980481
• 摩尔折射率: 99.9704 cm^3
• 极化性: 38.51867 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: 2.02
• LOG S: -3.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4