methyl 3-(cyclobutylmethoxy)-5-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate

• ChemBase编号: 851072
• 分子式: C20H27NO6
• 平均质量: 377.43148
• 单一同位素质量: 377.18383759
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cc(OCC2CCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C20H27NO6/c1-26-20(25)16-7-15(8-17(9-16)27-12-13-3-2-4-13)19(24)21-6-5-14(11-22)18(23)10-21/h7-9,13-14,18,22-23H,2-6,10-12H2,1H3/t14-,18-/m1/s1
• InChIKey: VMTZIKFDJUSKEI-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0875032
• LogD (pH = 7.4): 1.0875033
• Log P: 1.0875033
• 摩尔折射率: 99.7663 cm^3
• 极化性: 38.36299 Å^3
• 极化表面积: 96.3 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: 6
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.06
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 7