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

• ChemBase编号: 860843
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: C(=O)(C1CN(C2CCN(CC(=O)O)CC2)CCC1)NC1CC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C16H27N3O3/c20-15(21)11-18-8-5-14(6-9-18)19-7-1-2-12(10-19)16(22)17-13-3-4-13/h12-14H,1-11H2,(H,17,22)(H,20,21)
• InChIKey: HMUQJQZMWIOTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}acetic acid
• IUPAC传统名: {4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}acetic acid
• 别名: {3-[(cyclopropylamino)carbonyl]-1,4'-bipiperidin-1'-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.7703378
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.035624
• LogD (pH = 7.4): -3.3554494
• Log P: -2.9630075
• 摩尔折射率: 83.6818 cm^3
• 极化性: 32.810543 Å^3
• 极化表面积: 72.88 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: 0.19
• LOG S: -5.0
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5