1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 601823
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)O)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C20H28N2O4/c1-26-15-18(23)21-11-7-16(8-12-21)19(24)22-13-9-20(25,10-14-22)17-5-3-2-4-6-17/h2-6,16,25H,7-15H2,1H3
• InChIKey: DOZYVSVHSONJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]-2-methoxyethanone
• 别名: 1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-4-phenyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.997464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.077236876
• LogD (pH = 7.4): -0.07723627
• Log P: -0.07723615
• 摩尔折射率: 98.9367 cm^3
• 极化性: 38.393375 Å^3
• 极化表面积: 70.08 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: 0.84
• LOG S: -2.54
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4