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

• ChemBase编号: 519912
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(=O)CN2C(=O)CCCC2)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C18H31N3O3/c22-14-15-6-10-19(11-7-15)16-4-3-9-20(12-16)18(24)13-21-8-2-1-5-17(21)23/h15-16,22H,1-14H2
• InChIKey: ORMLDLKNKXRIKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5626662
• LogD (pH = 7.4): -1.8604102
• Log P: -0.5301023
• 摩尔折射率: 93.2284 cm^3
• 极化性: 36.27835 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -0.83
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4