2-methyl-4-{3-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 662986
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H32N2O4/c1-22(2,27)9-8-17-5-3-6-18(15-17)20(25)24-10-4-7-19(16-24)21(26)23-11-13-28-14-12-23/h3,5-6,15,19,27H,4,7-14,16H2,1-2H3
• InChIKey: MVCVVZDTQPMINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[3-(4-morpholinylcarbonyl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5851967
• LogD (pH = 7.4): 1.5851972
• Log P: 1.5851972
• 摩尔折射率: 109.0767 cm^3
• 极化性: 41.78209 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.71
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5