[(3S,5R)-1-(morpholine-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 618802
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: N1(C(=O)N2CCOCC2)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H29N3O3/c20-13-15-9-14(10-17-3-1-2-4-17)11-19(12-15)16(21)18-5-7-22-8-6-18/h14-15,20H,1-13H2/t14-,15+/m1/s1
• InChIKey: NJRGJCKATIITGV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(morpholine-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(morpholine-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-(4-morpholinylcarbonyl)-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1738067
• LogD (pH = 7.4): -2.9064662
• Log P: -0.78301805
• 摩尔折射率: 85.8167 cm^3
• 极化性: 33.220722 Å^3
• 极化表面积: 56.25 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: 1
• Log P: -0.3
• LOG S: -2.52
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3