2-[(methylcarbamoyl)methyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 792836
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: N1(C(=O)Nc2ccc(CN3CCOCC3)cc2)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C19H27N5O4/c1-20-17(25)12-16-18(26)21-6-7-24(16)19(27)22-15-4-2-14(3-5-15)13-23-8-10-28-11-9-23/h2-5,16H,6-13H2,1H3,(H,20,25)(H,21,26)(H,22,27)
• InChIKey: AATBQFIGUQBDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(methylcarbamoyl)methyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-[(methylcarbamoyl)methyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 2-[2-(methylamino)-2-oxoethyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.197276
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2400658
• LogD (pH = 7.4): -0.99066657
• Log P: -0.8854633
• 摩尔折射率: 105.091 cm^3
• 极化性: 39.833923 Å^3
• 极化表面积: 103.01 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: 5
• 质子供体: 3
• Log P: -2.77
• LOG S: -0.98
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 5