N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 501765
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)CCN1OCCCC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CCN1CCCCO1)CC1CCN(CC1)C
• InChI: InChI=1S/C23H37N3O3/c1-24-14-9-21(10-15-24)19-25(16-11-20-5-7-22(28-2)8-6-20)23(27)12-17-26-13-3-4-18-29-26/h5-8,21H,3-4,9-19H2,1-2H3
• InChIKey: UCHKJBALWUCOTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2701406
• LogD (pH = 7.4): 0.3450222
• Log P: 1.9073075
• 摩尔折射率: 116.9808 cm^3
• 极化性: 45.806164 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -1.32
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8