3-(cyclopropylmethyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylic acid

• ChemBase编号: 608621
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: C1(CN(C(=O)c2oc(cc2)CSC)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C17H23NO4S/c1-23-10-13-5-6-14(22-13)15(19)18-8-2-7-17(11-18,16(20)21)9-12-3-4-12/h5-6,12H,2-4,7-11H2,1H3,(H,20,21)
• InChIKey: ADBMDSGILBPXOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• LogD (pH = 7.4): -0.43381482
• Log P: 2.4640703
• 摩尔折射率: 89.525 cm^3
• 极化性: 34.29987 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.387137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3206062

Provided by Chembridge

• Log P: 2.22
• LOG S: -3.56
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1