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

• ChemBase编号: 727063
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(C1CN(C2CCN(Cc3ncccn3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C20H31N5O2/c26-20(24-11-13-27-14-12-24)17-3-1-8-25(15-17)18-4-9-23(10-5-18)16-19-21-6-2-7-22-19/h2,6-7,17-18H,1,3-5,8-16H2
• InChIKey: MNBDIEONGBEEIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.5627801
• LogD (pH = 7.4): -2.472508
• Log P: 0.0698598
• 摩尔折射率: 105.1448 cm^3
• 极化性: 40.775204 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.6
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4