1-(1-{6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 760600
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)c2cnc(N3CCC(CC3)CO)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)12-20(27)19-4-3-9-25(14-19)22(28)18-5-6-21(23-13-18)24-10-7-17(15-26)8-11-24/h5-6,13,16-17,19,26H,3-4,7-12,14-15H2,1-2H3
• InChIKey: OMBLZJXUQSAVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-[1-({6-[4-(hydroxymethyl)piperidin-1-yl]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 15.467134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4381251
• LogD (pH = 7.4): 2.524269
• Log P: 2.5254948
• 摩尔折射率: 111.6128 cm^3
• 极化性: 42.109985 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.04
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6