(3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 439593
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: [C@@H]1(C(=O)NC2CC2)C[C@H](C(=O)O)CN(C1)Cc1c(ccs1)C
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)Cc1sccc1C)NC1CC1
• InChI: InChI=1S/C16H22N2O3S/c1-10-4-5-22-14(10)9-18-7-11(6-12(8-18)16(20)21)15(19)17-13-2-3-13/h4-5,11-13H,2-3,6-9H2,1H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1
• InChIKey: LWUSJZKRTWTBNC-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-[(3-methyl-2-thienyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0703545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9108818
• LogD (pH = 7.4): -0.8997897
• Log P: -0.8989014
• 摩尔折射率: 84.7757 cm^3
• 极化性: 32.831997 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.38
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5