1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-4-(dimethylamino)butan-1-one

• ChemBase编号: 515468
• 分子式: C16H30N2O2
• 平均质量: 282.4216
• 单一同位素质量: 282.23072821
• SMILES: N1(C(=O)CCCN(C)C)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCCN(C)C)CC1CC1
• InChI: InChI=1S/C16H30N2O2/c1-17(2)9-3-5-15(20)18-10-4-8-16(12-18,13-19)11-14-6-7-14/h14,19H,3-13H2,1-2H3
• InChIKey: CHLCMEYBOCSMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-4-(dimethylamino)butan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-4-(dimethylamino)butan-1-one
• 别名: {3-(cyclopropylmethyl)-1-[4-(dimethylamino)butanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.069981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5539958
• LogD (pH = 7.4): -1.3684773
• Log P: 0.8592354
• 摩尔折射率: 81.8775 cm^3
• 极化性: 32.094196 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.4
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7