N-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-3-methoxybenzamide

• ChemBase编号: 449636
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCNC(=O)c2cc(OC)ccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: COc1cccc(c1)C(=O)NCCC(=O)N1CC[C@@]([C@H](C1)CC)(C)O
• InChI: InChI=1S/C19H28N2O4/c1-4-15-13-21(11-9-19(15,2)24)17(22)8-10-20-18(23)14-6-5-7-16(12-14)25-3/h5-7,12,15,24H,4,8-11,13H2,1-3H3,(H,20,23)/t15-,19+/m0/s1
• InChIKey: ZOFLLZKDMUUFNZ-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-3-methoxybenzamide
• IUPAC传统名: N-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-3-methoxybenzamide
• 别名: N-{3-[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.3516655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7678247
• LogD (pH = 7.4): 0.7678249
• Log P: 0.76782495
• 摩尔折射率: 96.2758 cm^3
• 极化性: 37.05378 Å^3
• 极化表面积: 78.87 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: 1.36
• LOG S: -2.9
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6