1-[1-(oxan-4-yl)piperidine-3-carbonyl]-4-phenylpiperidin-4-ol

• ChemBase编号: 506059
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H32N2O3/c25-21(18-5-4-12-24(17-18)20-8-15-27-16-9-20)23-13-10-22(26,11-14-23)19-6-2-1-3-7-19/h1-3,6-7,18,20,26H,4-5,8-17H2
• InChIKey: OHWAHDAUGNHSIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(oxan-4-yl)piperidine-3-carbonyl]-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-[1-(oxan-4-yl)piperidine-3-carbonyl]-4-phenylpiperidin-4-ol
• 别名: 4-phenyl-1-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.9974985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4612458
• LogD (pH = 7.4): -1.4616112
• Log P: 0.9870846
• 摩尔折射率: 106.5336 cm^3
• 极化性: 41.6478 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3