[(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 839042
• 分子式: C16H31N3O3
• 平均质量: 313.43564
• 单一同位素质量: 313.23654187
• SMILES: N1(C(=O)N2CCCC2)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C16H31N3O3/c1-17(7-8-22-2)10-14-9-15(13-20)12-19(11-14)16(21)18-5-3-4-6-18/h14-15,20H,3-13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: QSRYXORXPDBQKX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-pyrrolidinylcarbonyl)-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): -3.9018352
• LogD (pH = 7.4): -2.4143758
• Log P: -0.6114931
• 摩尔折射率: 87.7857 cm^3
• 极化性: 33.941143 Å^3
• 极化表面积: 56.25 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: -0.84
• LOG S: -2.08
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6