1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 383178
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C21H32N2O3/c1-25-20-8-4-6-18(16-20)9-10-19-7-5-12-22(17-19)21(24)11-14-23-13-2-3-15-26-23/h4,6,8,16,19H,2-3,5,7,9-15,17H2,1H3
• InChIKey: NTJZEMFDSUMKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 2-(3-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6444235
• LogD (pH = 7.4): 2.6450386
• Log P: 2.6450465
• 摩尔折射率: 103.2547 cm^3
• 极化性: 40.519787 Å^3
• 极化表面积: 42.01 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: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -2.62
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6