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

• ChemBase编号: 665999
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: N1(C(=O)CCC2CCN(CC3COCC3)CC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C17H30N2O3/c20-17(19-8-11-21-12-9-19)2-1-15-3-6-18(7-4-15)13-16-5-10-22-14-16/h15-16H,1-14H2
• InChIKey: QBBJIMIOCVNDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propan-1-one
• 别名: 4-{3-[1-(tetrahydro-3-furanylmethyl)-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): -3.1383598
• LogD (pH = 7.4): -2.395344
• Log P: 0.33713424
• 摩尔折射率: 86.8299 cm^3
• 极化性: 33.981834 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: 0.04
• LOG S: -0.06
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5