4-({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazine-1-carboxamide

• ChemBase编号: 465480
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: C(=O)(N1CCN(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CC1)N
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CCN(CC1)C(=O)N
• InChI: InChI=1S/C19H30N4O4/c20-19(25)23-6-4-21(5-7-23)13-16-2-1-3-18(12-16)27-15-17(24)14-22-8-10-26-11-9-22/h1-3,12,17,24H,4-11,13-15H2,(H2,20,25)
• InChIKey: VIGKOOJFQXPWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazine-1-carboxamide
• IUPAC传统名: 4-({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazine-1-carboxamide
• 别名: 4-[3-(2-hydroxy-3-morpholin-4-ylpropoxy)benzyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.066085
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6967628
• LogD (pH = 7.4): -0.47662917
• Log P: -0.33275118
• 摩尔折射率: 103.118 cm^3
• 极化性: 40.21534 Å^3
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.53
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 7