1-(morpholin-4-yl)-3-[1-(thian-4-yl)piperidin-4-yl]propan-1-one

• ChemBase编号: 721261
• 分子式: C17H30N2O2S
• 平均质量: 326.4973
• 单一同位素质量: 326.20279921
• SMILES: N1(C2CCSCC2)CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H30N2O2S/c20-17(19-9-11-21-12-10-19)2-1-15-3-7-18(8-4-15)16-5-13-22-14-6-16/h15-16H,1-14H2
• InChIKey: GDPUZAWOXXLYGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-[1-(thian-4-yl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-[1-(thian-4-yl)piperidin-4-yl]propan-1-one
• 别名: 4-{3-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3054512
• LogD (pH = 7.4): -1.5756506
• Log P: 1.1710196
• 摩尔折射率: 92.6893 cm^3
• 极化性: 36.342842 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.58
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4