1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 374419
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCC(CC1)(Cc1ccccc1)O
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCC(CC1)(O)Cc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-22-14-6-5-9-19(22)10-11-20(24)23-15-12-21(25,13-16-23)17-18-7-3-2-4-8-18/h2-4,7-8,19,25H,5-6,9-17H2,1H3
• InChIKey: BDZHXGSNICTJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 4-benzyl-1-[3-(1-methyl-2-piperidinyl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.581661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.356256
• LogD (pH = 7.4): 0.008228284
• Log P: 1.9993321
• 摩尔折射率: 101.9364 cm^3
• 极化性: 39.774933 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5