1-{4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl}piperidin-2-one

• ChemBase编号: 789132
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: N1(C(=O)CCCN2C(=O)CCCC2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C18H33N3O3/c1-19(2)11-15-10-16(14-22)13-21(12-15)18(24)7-5-9-20-8-4-3-6-17(20)23/h15-16,22H,3-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: QVDPGHBRVODYKR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl}piperidin-2-one
• IUPAC传统名: 1-{4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl}piperidin-2-one
• 别名: 1-{4-[(3R*,5R*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1-piperidinyl]-4-oxobutyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1525965
• LogD (pH = 7.4): -2.864375
• Log P: -0.7684833
• 摩尔折射率: 95.382 cm^3
• 极化性: 37.00016 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.61
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7