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

• ChemBase编号: 569859
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H29N3O2/c1-21-11-3-4-16(15-21)6-7-18(23)22-12-8-19(24,9-13-22)17-5-2-10-20-14-17/h2,5,10,14,16,24H,3-4,6-9,11-13,15H2,1H3
• InChIKey: LLWCJJGGZMRQNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9347186
• LogD (pH = 7.4): -1.3319157
• Log P: 0.3634425
• 摩尔折射率: 95.1543 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.24
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4