N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 856847
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(Cc2cc(OC)ccc2)CC(NC(=O)CCN2OCCCC2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CCN1CCCCO1
• InChI: InChI=1S/C20H31N3O3/c1-25-19-8-4-6-17(14-19)15-22-10-5-7-18(16-22)21-20(24)9-12-23-11-2-3-13-26-23/h4,6,8,14,18H,2-3,5,7,9-13,15-16H2,1H3,(H,21,24)
• InChIKey: KJUXAQAIBFAGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.655374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.851583
• LogD (pH = 7.4): 0.8713651
• Log P: 1.3917724
• 摩尔折射率: 102.2903 cm^3
• 极化性: 40.278854 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -1.38
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6