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

• ChemBase编号: 459527
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(C(=O)CCC2CCN(CC3COCC3)CC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C17H30N2O2/c20-17(19-8-1-2-9-19)4-3-15-5-10-18(11-6-15)13-16-7-12-21-14-16/h15-16H,1-14H2
• InChIKey: QMGKODPYKXXKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-(tetrahydro-3-furanylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.514062
• LogD (pH = 7.4): -1.7710462
• Log P: 0.96143216
• 摩尔折射率: 85.2964 cm^3
• 极化性: 33.28011 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 0.28
• LOG S: -1.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5