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

• ChemBase编号: 564990
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)c(c2c(cc1)cccc2)O
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1ccc2c(c1O)cccc2)C
• InChI: InChI=1S/C22H30N2O4/c1-23(9-10-28-2)12-16-11-17(15-25)14-24(13-16)22(27)20-8-7-18-5-3-4-6-19(18)21(20)26/h3-8,16-17,25-26H,9-15H2,1-2H3/t16-,17+/m1/s1
• InChIKey: BCLDQIKWCIBQOB-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.771245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0622165
• LogD (pH = 7.4): 0.45621952
• Log P: 0.76459783
• 摩尔折射率: 110.8762 cm^3
• 极化性: 43.638294 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: 0.2
• LOG S: -3.03
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7