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

• ChemBase编号: 579685
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)c2cnc(N(CC3(CC3)CO)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCC1(CC1)CN(c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)11-19(27)18-5-4-10-25(13-18)21(28)17-6-7-20(23-12-17)24(3)14-22(15-26)8-9-22/h6-7,12,16,18,26H,4-5,8-11,13-15H2,1-3H3
• InChIKey: DPFHBKKKPIWQDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5320756
• LogD (pH = 7.4): 2.6233342
• Log P: 2.6246414
• 摩尔折射率: 111.1853 cm^3
• 极化性: 42.110077 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.27
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 8