5-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 640520
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)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)c1ccc(c(c1)O)C)C
• InChI: InChI=1S/C19H30N2O4/c1-14-4-5-17(9-18(14)23)19(24)21-11-15(8-16(12-21)13-22)10-20(2)6-7-25-3/h4-5,9,15-16,22-23H,6-8,10-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: QOEJKEHIZDQYCZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 5-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-2-methylphenol
• 别名: 5-[((3S*,5R*)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl)carbonyl]-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.900223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3510435
• LogD (pH = 7.4): -0.8605326
• Log P: 0.32263494
• 摩尔折射率: 99.4672 cm^3
• 极化性: 37.9065 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -1.57
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7