[(3R,4R)-1-(3-ethoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 853323
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2cc(OCC)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C20H30N2O3/c1-2-25-19-8-6-7-16(11-19)20(24)22-13-17(18(14-22)15-23)12-21-9-4-3-5-10-21/h6-8,11,17-18,23H,2-5,9-10,12-15H2,1H3/t17-,18-/m1/s1
• InChIKey: OGYKDHMEQVYQRM-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-ethoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-ethoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3-ethoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9483378
• LogD (pH = 7.4): -0.5161532
• Log P: 1.3749869
• 摩尔折射率: 100.1544 cm^3
• 极化性: 38.464127 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6