4-(1-ethylpiperidine-2-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 493838
• 分子式: C25H38N4O4
• 平均质量: 458.59362
• 单一同位素质量: 458.28930572
• SMILES: N1(C(=O)C2N(CC)CCCC2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: CCN1CCCCC1C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C25H38N4O4/c1-2-27-11-4-3-7-23(27)25(31)29-17-22(33-19-21-6-5-10-26-14-21)16-28(24(30)18-29)15-20-8-12-32-13-9-20/h5-6,10,14,20,22-23H,2-4,7-9,11-13,15-19H2,1H3
• InChIKey: NHAMPNLVCMYLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethylpiperidine-2-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1-ethylpiperidine-2-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(1-ethyl-2-piperidinyl)carbonyl]-6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.443731
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3463105
• LogD (pH = 7.4): 0.3103597
• Log P: 0.6159396
• 摩尔折射率: 126.5183 cm^3
• 极化性: 49.41456 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -0.52
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6