(3R,4R)-4-(hydroxymethyl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-3-ol

• ChemBase编号: 744343
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C(=O)(N1C[C@@H]([C@H](CC1)CO)O)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)C1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H27NO4/c1-24-16-6-4-15(5-7-16)19(9-2-3-10-19)18(23)20-11-8-14(13-21)17(22)12-20/h4-7,14,17,21-22H,2-3,8-13H2,1H3/t14-,17+/m1/s1
• InChIKey: MDRQXKRWIFLGHZ-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3634576
• LogD (pH = 7.4): 1.3634578
• Log P: 1.3634578
• 摩尔折射率: 91.7247 cm^3
• 极化性: 35.940395 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 1.37
• LOG S: -2.8
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4