1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 479966
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN1C(=O)OCCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C20H27N3O5/c1-27-17-5-2-4-15(12-17)13-23-14-16(6-7-18(23)24)19(25)21-8-10-22-9-3-11-28-20(22)26/h2,4-5,12,16H,3,6-11,13-14H2,1H3,(H,21,25)
• InChIKey: SABXBZBMQAPLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.275946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20408739
• LogD (pH = 7.4): 0.2040875
• Log P: 0.2040875
• 摩尔折射率: 102.4465 cm^3
• 极化性: 39.707394 Å^3
• 极化表面积: 88.18 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: 1.32
• LOG S: -2.23
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6