2-{4-[3-(cycloheptylcarbamoyl)propanamido]piperidin-1-yl}acetic acid

• ChemBase编号: 559357
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: N1(CC(=O)O)CCC(NC(=O)CCC(=O)NC2CCCCCC2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)CC(=O)O)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C18H31N3O4/c22-16(19-14-5-3-1-2-4-6-14)7-8-17(23)20-15-9-11-21(12-10-15)13-18(24)25/h14-15H,1-13H2,(H,19,22)(H,20,23)(H,24,25)
• InChIKey: PTSSWLZTQKYRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(cycloheptylcarbamoyl)propanamido]piperidin-1-yl}acetic acid
• IUPAC传统名: {4-[3-(cycloheptylcarbamoyl)propanamido]piperidin-1-yl}acetic acid
• 别名: (4-{[4-(cycloheptylamino)-4-oxobutanoyl]amino}piperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5169846
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.544803
• LogD (pH = 7.4): -2.5513783
• Log P: -2.544826
• 摩尔折射率: 94.1257 cm^3
• 极化性: 36.926964 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 3
• Log P: -1.47
• LOG S: -3.9
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7