2-(morpholin-3-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 510632
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)CC1NCCOC1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CC1COCCN1
• InChI: InChI=1S/C17H25N3O3/c21-17(10-15-13-22-9-6-19-15)20-7-3-16(4-8-20)23-12-14-2-1-5-18-11-14/h1-2,5,11,15-16,19H,3-4,6-10,12-13H2
• InChIKey: WSVAWFQOVALYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(morpholin-3-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-{2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8769975
• LogD (pH = 7.4): -1.10116
• Log P: -0.5282195
• 摩尔折射率: 86.7689 cm^3
• 极化性: 34.197006 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -0.99
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5