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

• ChemBase编号: 864479
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C17H24N2O3/c1-12-2-4-14(5-3-12)22-15-6-8-19(9-7-15)17(21)16-10-13(20)11-18-16/h2-5,13,15-16,18,20H,6-11H2,1H3/t13-,16+/m1/s1
• InChIKey: BIXQGEVPAOFBQJ-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.534865
• LogD (pH = 7.4): -1.1733838
• Log P: 0.5612031
• 摩尔折射率: 84.0232 cm^3
• 极化性: 33.085236 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 0.82
• LOG S: -2.12
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3