3-methyl-1-[1-(6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase编号: 419325
• 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[C@@H]3CC[C@H](CC3)O)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C22H33N3O3/c1-15(2)12-20(27)17-4-3-11-25(14-17)22(28)16-5-10-21(23-13-16)24-18-6-8-19(26)9-7-18/h5,10,13,15,17-19,26H,3-4,6-9,11-12,14H2,1-2H3,(H,23,24)/t17?,18-,19-
• InChIKey: DUPPQVHPDIBGIQ-YIQCUVMYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC传统名: 3-methyl-1-[1-(6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• 别名: 1-[1-({6-[(trans-4-hydroxycyclohexyl)amino]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 15.256561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4039066
• LogD (pH = 7.4): 2.5223622
• Log P: 2.5241208
• 摩尔折射率: 111.5194 cm^3
• 极化性: 42.110516 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 1.85
• LOG S: -3.6
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6