2-(4-{4-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)acetic acid

• ChemBase编号: 390071
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C2CCN(CC(=O)O)CC2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CC(=O)O)NCCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c25-20(26)16-23-12-9-19(10-13-23)24-14-7-18(8-15-24)21(27)22-11-6-17-4-2-1-3-5-17/h1-5,18-19H,6-16H2,(H,22,27)(H,25,26)
• InChIKey: UUBMSRMBNIXSGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8835351
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.574683
• LogD (pH = 7.4): -1.9198589
• Log P: -1.5752869
• 摩尔折射率: 105.9922 cm^3
• 极化性: 41.266495 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.95
• LOG S: -5.66
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7