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

• ChemBase编号: 520142
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: C(=O)(N1CCC(N2CC(CO)CCC2)CC1)c1cc(c(cc1)Cl)C
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-14-11-16(4-5-18(14)20)19(24)21-9-6-17(7-10-21)22-8-2-3-15(12-22)13-23/h4-5,11,15,17,23H,2-3,6-10,12-13H2,1H3
• InChIKey: ARBMYZJSANZSRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.136032
• LogD (pH = 7.4): 0.1875487
• Log P: 2.2357275
• 摩尔折射率: 98.6704 cm^3
• 极化性: 37.74258 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3