1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 374842
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCCN2CCCCC2)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)CCCN1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c23-18(7-5-13-21-11-2-1-3-12-21)22-14-8-19(24,9-15-22)17-6-4-10-20-16-17/h4,6,10,16,24H,1-3,5,7-9,11-15H2
• InChIKey: LHTIQRKTVZEEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• 别名: 1-[4-(1-piperidinyl)butanoyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.78558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9741979
• LogD (pH = 7.4): -1.5497985
• Log P: 0.43323135
• 摩尔折射率: 95.3543 cm^3
• 极化性: 37.101334 Å^3
• 极化表面积: 56.67 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: 1.13
• LOG S: -2.58
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5