1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 573373
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C20H30N2O2/c1-21-14-6-5-9-18(21)10-11-19(23)22-15-12-20(24,13-16-22)17-7-3-2-4-8-17/h2-4,7-8,18,24H,5-6,9-16H2,1H3
• InChIKey: LBGTZQRJGPSZRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6449172
• LogD (pH = 7.4): -0.28043294
• Log P: 1.7106708
• 摩尔折射率: 97.1814 cm^3
• 极化性: 38.004894 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.62
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4