methyl (2R,4S)-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 521557
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cc(c(cc1C)OCC)C(C)C
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C20H31NO4/c1-6-25-19-9-14(4)15(10-17(19)13(2)3)12-21-8-7-16(22)11-18(21)20(23)24-5/h9-10,13,16,18,22H,6-8,11-12H2,1-5H3/t16-,18+/m0/s1
• InChIKey: QZTLCMPXXCIQFK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-(4-ethoxy-5-isopropyl-2-methylbenzyl)-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.168406
• LogD (pH = 7.4): 2.9933712
• Log P: 3.026103
• 摩尔折射率: 99.3678 cm^3
• 极化性: 38.80958 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.96
• LOG S: -3.27
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7