1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 761817
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CN2CCNCC2)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CN1CCNCC1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-5-4-16-12-18(3-2-17(16)13-19)20-14-24(10-11-27-20)21(25)15-23-8-6-22-7-9-23/h2-5,12-13,20,22H,6-11,14-15H2,1H3
• InChIKey: PEYFYGUCLXUIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-(piperazin-1-yl)ethanone
• 别名: 2-(6-methoxy-2-naphthyl)-4-(piperazin-1-ylacetyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8544023
• LogD (pH = 7.4): -0.35279426
• Log P: 1.1701791
• 摩尔折射率: 104.7144 cm^3
• 极化性: 42.260403 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.42
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4