3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 851240
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C18H28N2O5/c1-14-17(25-12-11-24-14)18(22)20-6-2-3-15(13-20)4-5-16(21)19-7-9-23-10-8-19/h15H,2-13H2,1H3
• InChIKey: WJDFDNYPPJDXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6031015
• LogD (pH = 7.4): -0.60310054
• Log P: -0.60310054
• 摩尔折射率: 94.3757 cm^3
• 极化性: 36.01716 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 0.76
• LOG S: -1.11
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4