[(3R,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(morpholine-4-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 477334
• 分子式: C18H34N4O3
• 平均质量: 354.48756
• 单一同位素质量: 354.26309097
• SMILES: N1(C(=O)N2CCOCC2)C[C@@H](CN2CCN(CCC2)C)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H34N4O3/c1-19-3-2-4-20(6-5-19)12-16-11-17(15-23)14-22(13-16)18(24)21-7-9-25-10-8-21/h16-17,23H,2-15H2,1H3/t16-,17-/m1/s1
• InChIKey: GTVJITRGZGLFLL-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.963536
• LogD (pH = 7.4): -3.4474988
• Log P: -1.2817361
• 摩尔折射率: 99.1912 cm^3
• 极化性: 38.42219 Å^3
• 极化表面积: 59.49 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: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.35
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3