3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 768579
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C22H29N3O4/c1-22(2)13-18(26)12-19(29-22)21(28)25-10-7-16(8-11-25)5-6-20(27)24-15-17-4-3-9-23-14-17/h3-4,9,12,14,16H,5-8,10-11,13,15H2,1-2H3,(H,24,27)
• InChIKey: SLNJVICYMIDLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.22062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71605873
• LogD (pH = 7.4): 0.787585
• Log P: 0.7885988
• 摩尔折射率: 110.4222 cm^3
• 极化性: 42.237957 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.12
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6