2-{4-[1-(oxan-4-yl)piperidine-4-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 647580
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(N2CCN(C(=O)C3CCN(CC3)C3CCOCC3)CC2)ncccn1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H29N5O2/c25-18(16-2-8-22(9-3-16)17-4-14-26-15-5-17)23-10-12-24(13-11-23)19-20-6-1-7-21-19/h1,6-7,16-17H,2-5,8-15H2
• InChIKey: PHYFAFUFKLUQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(oxan-4-yl)piperidine-4-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(oxan-4-yl)piperidine-4-carbonyl]piperazin-1-yl}pyrimidine
• 别名: 2-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]carbonyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0480082
• LogD (pH = 7.4): -1.8253374
• Log P: 0.35839117
• 摩尔折射率: 101.62 cm^3
• 极化性: 38.557354 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.22
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3