4-{1-[1-(pyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 359680
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(C1CN(C2CCN(c3ncccn3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H29N5O2/c25-18(22-11-13-26-14-12-22)16-3-1-8-24(15-16)17-4-9-23(10-5-17)19-20-6-2-7-21-19/h2,6-7,16-17H,1,3-5,8-15H2
• InChIKey: PEIRIBSPXLKARZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(pyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(pyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 3-(morpholin-4-ylcarbonyl)-1'-pyrimidin-2-yl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8485498
• LogD (pH = 7.4): -1.4965807
• Log P: 0.5142986
• 摩尔折射率: 101.466 cm^3
• 极化性: 38.557407 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: 1.66
• LOG S: -3.24
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3