1-[(4-acetylmorpholin-2-yl)methyl]-3-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 693131
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)C)CC(OCC1)CNC(=O)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCCC1)NCC1OCCN(C1)C(=O)C
• InChI: InChI=1S/C20H30N4O3/c1-16(25)24-11-12-27-18(15-24)13-21-20(26)22-19-8-4-3-7-17(19)14-23-9-5-2-6-10-23/h3-4,7-8,18H,2,5-6,9-15H2,1H3,(H2,21,22,26)
• InChIKey: ZHUSFQCMAZRWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-acetylmorpholin-2-yl)methyl]-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 1-[(4-acetylmorpholin-2-yl)methyl]-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-[(4-acetylmorpholin-2-yl)methyl]-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.099001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8183526
• LogD (pH = 7.4): -0.054152325
• Log P: 0.9796551
• 摩尔折射率: 106.2141 cm^3
• 极化性: 40.417645 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.3
• LOG S: -3.04
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5