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

• ChemBase编号: 761348
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)c2cnc(NCC3(CC3)CC)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CCC1(CC1)CNc1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C22H33N3O2/c1-4-22(9-10-22)15-24-20-8-7-17(13-23-20)21(27)25-11-5-6-18(14-25)19(26)12-16(2)3/h7-8,13,16,18H,4-6,9-12,14-15H2,1-3H3,(H,23,24)
• InChIKey: FLVMNTRBOSRAJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.587547
• LogD (pH = 7.4): 3.7128384
• Log P: 3.7147155
• 摩尔折射率: 109.7768 cm^3
• 极化性: 41.481613 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.97
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8