1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one

• ChemBase编号: 686301
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)OC)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCC(CC2)N2CCC(CC2)O)ccc1C
• InChI: InChI=1S/C21H32N2O3/c1-16-3-4-17(15-20(16)26-2)5-6-21(25)23-11-7-18(8-12-23)22-13-9-19(24)10-14-22/h3-4,15,18-19,24H,5-14H2,1-2H3
• InChIKey: BOKSJDPEPZAQHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
• 别名: 1'-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8374308
• LogD (pH = 7.4): -0.27747712
• Log P: 1.3965881
• 摩尔折射率: 104.262 cm^3
• 极化性: 40.446144 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5