1-(4-{6-hydroxy-4-[(3-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 641520
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CN(Cc2nccnc2C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C1CCN(CC1)C(=O)C)Cc1nccnc1C
• InChI: InChI=1S/C18H29N5O2/c1-14-18(20-6-5-19-14)13-21-9-10-23(12-17(25)11-21)16-3-7-22(8-4-16)15(2)24/h5-6,16-17,25H,3-4,7-13H2,1-2H3
• InChIKey: XDAFYEUOXXXLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{6-hydroxy-4-[(3-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{6-hydroxy-4-[(3-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl}piperidin-1-yl)ethanone
• 别名: 1-(1-acetylpiperidin-4-yl)-4-[(3-methylpyrazin-2-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.515005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.9099956
• LogD (pH = 7.4): -3.2200873
• Log P: -1.8373752
• 摩尔折射率: 96.0911 cm^3
• 极化性: 37.67053 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.05
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3