3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 693487
• 分子式: C20H36N2O3
• 平均质量: 352.51144
• 单一同位素质量: 352.27259302
• SMILES: N1(C(=O)CCC2CCN(CC3CC(OCC3)(C)C)CC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H36N2O3/c1-20(2)15-18(7-12-25-20)16-21-8-5-17(6-9-21)3-4-19(23)22-10-13-24-14-11-22/h17-18H,3-16H2,1-2H3
• InChIKey: AQIGWSDSFWVOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0472271
• LogD (pH = 7.4): -1.4467922
• Log P: 1.4372978
• 摩尔折射率: 100.5867 cm^3
• 极化性: 39.499493 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.65
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5