1-{2-methyl-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 429480
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(N3CCOCC3)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-15-2-3-16(14-18(15)24-9-6-21-20(24)26)19(25)23-7-4-17(5-8-23)22-10-12-27-13-11-22/h2-3,14,17H,4-13H2,1H3,(H,21,26)
• InChIKey: ZWWZRZGJLGRWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[4-(4-morpholinyl)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4839483
• LogD (pH = 7.4): 0.11110191
• Log P: 0.41334733
• 摩尔折射率: 104.0799 cm^3
• 极化性: 39.407845 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.55
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3