2-{4-[1-(oxan-4-yl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 364903
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H29N5O2/c25-18(16-3-1-8-24(15-16)17-4-13-26-14-5-17)22-9-11-23(12-10-22)19-20-6-2-7-21-19/h2,6-7,16-17H,1,3-5,8-15H2
• InChIKey: DJTTURYUQKGQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(oxan-4-yl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(oxan-4-yl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine
• 别名: 2-(4-{[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]carbonyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.936151
• LogD (pH = 7.4): -1.9344234
• Log P: 0.5142986
• 摩尔折射率: 101.466 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: 2.86
• LOG S: -4.26
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3