4-(1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 733725
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: N1(C(=O)CSCC2CC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CSCC1CC1
• InChI: InChI=1S/C18H23NO3S/c20-17(12-23-11-13-3-4-13)19-9-1-2-16(10-19)14-5-7-15(8-6-14)18(21)22/h5-8,13,16H,1-4,9-12H2,(H,21,22)
• InChIKey: HEUNYUYWFUYWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}piperidin-3-yl)benzoic acid
• 别名: 4-(1-{[(cyclopropylmethyl)thio]acetyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2691383
• LogD (pH = 7.4): -0.40506804
• Log P: 2.7141635
• 摩尔折射率: 92.6955 cm^3
• 极化性: 35.727413 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.63
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6