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

• ChemBase编号: 364511
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(C1CN(C2CCN(c3nc(ncc3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C20H31N5O2/c1-16-21-7-4-19(22-16)23-9-5-18(6-10-23)25-8-2-3-17(15-25)20(26)24-11-13-27-14-12-24/h4,7,17-18H,2-3,5-6,8-15H2,1H3
• InChIKey: VRYYWBDFPGEGMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.2603815
• LogD (pH = 7.4): -1.1377773
• Log P: 1.0082755
• 摩尔折射率: 106.4579 cm^3
• 极化性: 40.315582 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: 0.89
• LOG S: -2.68
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3