6-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 460389
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C)Cc1ccncc1
• InChI: InChI=1S/C21H29N3O3/c1-4-23(14-16-7-9-22-10-8-16)17-6-5-11-24(15-17)20(26)19-12-18(25)13-21(2,3)27-19/h7-10,12,17H,4-6,11,13-15H2,1-3H3
• InChIKey: KWKWDJYKGYLAIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}carbonyl)-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.373547
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7758018
• LogD (pH = 7.4): 0.95659167
• Log P: 1.5066016
• 摩尔折射率: 106.1242 cm^3
• 极化性: 40.693733 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -1.29
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4