methyl 4-{[4-(morpholin-4-ylmethyl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 378071
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C18H26N4O4/c1-25-18(24)22-8-6-21(7-9-22)17(23)19-16-4-2-15(3-5-16)14-20-10-12-26-13-11-20/h2-5H,6-14H2,1H3,(H,19,23)
• InChIKey: HHAFHPUGTZQSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(morpholin-4-ylmethyl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[4-(morpholin-4-ylmethyl)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: methyl 4-({[4-(morpholin-4-ylmethyl)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.3911495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6138125
• LogD (pH = 7.4): 0.6357217
• Log P: 0.7409642
• 摩尔折射率: 98.9532 cm^3
• 极化性: 37.460335 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.52
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4