N-cyclopropyl-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}piperazine-2-carboxamide

• ChemBase编号: 508413
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)c2oc(cc2)CN2CCC(CC2)C)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C20H30N4O3/c1-14-6-9-23(10-7-14)13-16-4-5-18(27-16)20(26)24-11-8-21-12-17(24)19(25)22-15-2-3-15/h4-5,14-15,17,21H,2-3,6-13H2,1H3,(H,22,25)
• InChIKey: HDVKIHVLBAPFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-{5-[(4-methyl-1-piperidinyl)methyl]-2-furoyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.527554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6293337
• LogD (pH = 7.4): -0.46527642
• Log P: 0.36657724
• 摩尔折射率: 102.9469 cm^3
• 极化性: 39.75097 Å^3
• 极化表面积: 77.82 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: 2
• Log P: 0.17
• LOG S: -3.38
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 5