1-(3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-3-oxopropyl)piperidin-2-one

• ChemBase编号: 452202
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C19H33N3O3/c23-15-16-6-11-20(12-7-16)17-4-3-10-22(14-17)19(25)8-13-21-9-2-1-5-18(21)24/h16-17,23H,1-15H2
• InChIKey: PAZISKHFMJYXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-3-oxopropyl)piperidin-2-one
• IUPAC传统名: 1-(3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-3-oxopropyl)piperidin-2-one
• 别名: 1-{3-[4-(hydroxymethyl)-1,3'-bipiperidin-1'-yl]-3-oxopropyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3458
• LogD (pH = 7.4): -1.652712
• Log P: -0.2930896
• 摩尔折射率: 97.9278 cm^3
• 极化性: 38.1152 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 0.16
• LOG S: -1.05
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5