(3R,5S)-5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 352162
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)[C@H]1NC[C@@H](C1)O
• InChI: InChI=1S/C17H24N2O4/c1-22-13-2-4-14(5-3-13)23-15-6-8-19(9-7-15)17(21)16-10-12(20)11-18-16/h2-5,12,15-16,18,20H,6-11H2,1H3/t12-,16+/m1/s1
• InChIKey: KQYDXEFYRYEXIX-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2059577
• LogD (pH = 7.4): -1.8444765
• Log P: -0.10988956
• 摩尔折射率: 85.4452 cm^3
• 极化性: 33.85375 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.13
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4