3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide

• ChemBase编号: 767897
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C1([C@](CCN(C1)CCC(=O)NCc1c(OC)cccc1)(O)C)(C)C
• Canonical SMILES: COc1ccccc1CNC(=O)CCN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C19H30N2O3/c1-18(2)14-21(12-10-19(18,3)23)11-9-17(22)20-13-15-7-5-6-8-16(15)24-4/h5-8,23H,9-14H2,1-4H3,(H,20,22)/t19-/m0/s1
• InChIKey: ZMVGLQFHGZPFHU-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• 别名: 3-[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]-N-(2-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.479146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8336002
• LogD (pH = 7.4): -0.3495889
• Log P: 1.4590123
• 摩尔折射率: 95.6886 cm^3
• 极化性: 37.56586 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.8
• LOG S: -3.18
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6