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

• ChemBase编号: 346128
• 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(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H29N3O3/c1-21(2)14-18(25)13-19(27-21)20(26)24-11-6-8-17(15-24)23(3)12-9-16-7-4-5-10-22-16/h4-5,7,10,13,17H,6,8-9,11-12,14-15H2,1-3H3
• InChIKey: SQOZSCFOIFMDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-6-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 2,2-dimethyl-6-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonyl)-3H-pyran-4-one
• 别名: 2,2-dimethyl-6-[(3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)carbonyl]-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): -0.8308192
• LogD (pH = 7.4): 0.91007924
• Log P: 1.4682783
• 摩尔折射率: 105.5528 cm^3
• 极化性: 40.621197 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: 2.28
• LOG S: -2.27
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5