2-[methyl(pyridin-2-ylmethyl)amino]-1-[2-(2-phenylethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 832420
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(OCC1)CCc1ccccc1
• Canonical SMILES: CN(CC(=O)N1CCOC(C1)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-23(15-19-9-5-6-12-22-19)17-21(25)24-13-14-26-20(16-24)11-10-18-7-3-2-4-8-18/h2-9,12,20H,10-11,13-17H2,1H3
• InChIKey: GTZLIBZTOYCGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[2-(2-phenylethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[2-(2-phenylethyl)morpholin-4-yl]ethanone
• 别名: N-methyl-2-oxo-2-[2-(2-phenylethyl)-4-morpholinyl]-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6474077
• LogD (pH = 7.4): 2.1821325
• Log P: 2.1958046
• 摩尔折射率: 102.3351 cm^3
• 极化性: 40.062225 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.69
• LOG S: -2.13
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7