4-{2-[3-(1-methylpiperidin-3-yl)propanamido]ethyl}benzoic acid

• ChemBase编号: 818427
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(c1ccc(cc1)CCNC(=O)CCC1CN(CCC1)C)O
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-20-12-2-3-15(13-20)6-9-17(21)19-11-10-14-4-7-16(8-5-14)18(22)23/h4-5,7-8,15H,2-3,6,9-13H2,1H3,(H,19,21)(H,22,23)
• InChIKey: SBVXNQHVWOFRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(1-methylpiperidin-3-yl)propanamido]ethyl}benzoic acid
• IUPAC传统名: 4-{2-[3-(1-methylpiperidin-3-yl)propanamido]ethyl}benzoic acid
• 别名: 4-(2-{[3-(1-methyl-3-piperidinyl)propanoyl]amino}ethyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6799633
• LogD (pH = 7.4): -0.6743065
• Log P: -0.67016643
• 摩尔折射率: 90.8118 cm^3
• 极化性: 34.914 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.26
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7