2-methoxy-1-(4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 575500
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(ncc(CN2CCN(C(=O)COC)CCC2)cn1)N1CCCCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c1-25-15-17(24)22-9-5-6-21(10-11-22)14-16-12-19-18(20-13-16)23-7-3-2-4-8-23/h12-13H,2-11,14-15H2,1H3
• InChIKey: FZVCTNWBANLSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7598111
• LogD (pH = 7.4): 0.4844695
• Log P: 0.58818036
• 摩尔折射率: 99.4217 cm^3
• 极化性: 37.438446 Å^3
• 极化表面积: 61.8 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: 1.19
• LOG S: -2.75
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5