6-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 701087
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)N)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)N
• InChI: InChI=1S/C19H30N6O2/c20-17-12-18(22-14-21-17)23-6-3-16(4-7-23)25-5-1-2-15(13-25)19(26)24-8-10-27-11-9-24/h12,14-16H,1-11,13H2,(H2,20,21,22)
• InChIKey: UJKDBJFLCGNLEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 6-[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.626499
• LogD (pH = 7.4): -2.0810466
• Log P: 0.19550171
• 摩尔折射率: 106.8474 cm^3
• 极化性: 39.699673 Å^3
• 极化表面积: 87.82 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: 1
• Log P: 0.69
• LOG S: -2.52
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3