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

• ChemBase编号: 436948
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(CC(C2CCN(c3ncccn3)CC2)CC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H31N5O/c1-16(26)23-13-6-19(7-14-23)25-12-5-18(15-25)17-3-10-24(11-4-17)20-21-8-2-9-22-20/h2,8-9,17-19H,3-7,10-15H2,1H3
• InChIKey: ZLFRYOHBOLDANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}piperidin-1-yl)ethanone
• 别名: 2-{4-[1-(1-acetyl-4-piperidinyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6453981
• LogD (pH = 7.4): -1.947859
• Log P: 0.8357276
• 摩尔折射率: 104.5063 cm^3
• 极化性: 39.69266 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3