[(3R,5R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 365241
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H28N2O5/c23-14-16-9-15(11-21-3-5-25-6-4-21)12-22(13-16)20(24)17-1-2-18-19(10-17)27-8-7-26-18/h1-2,10,15-16,23H,3-9,11-14H2/t15-,16-/m1/s1
• InChIKey: SRZOCQNKRDWHPK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6955339
• LogD (pH = 7.4): -0.17209941
• Log P: 0.06468485
• 摩尔折射率: 101.4335 cm^3
• 极化性: 39.145603 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.54
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4