1-{3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 617769
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C(=O)(C1CN(C(=O)C)CCC1)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N5O2/c1-14(23)22-8-2-5-15(13-22)16(24)20-9-4-10-21(12-11-20)17-18-6-3-7-19-17/h3,6-7,15H,2,4-5,8-13H2,1H3
• InChIKey: GYTITTJXPSODMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-[(1-acetyl-3-piperidinyl)carbonyl]-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16221702
• LogD (pH = 7.4): -0.16006094
• Log P: -0.16003339
• 摩尔折射率: 92.1271 cm^3
• 极化性: 34.610348 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2