(3S,5R)-5-(cyclopropylcarbamoyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 535201
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: [C@@H]1(C(=O)NC2CC2)C[C@H](C(=O)O)CN(C1)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1C[C@H](C[C@H](C1)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-28-20-7-4-15-8-14(2-3-16(15)10-20)11-24-12-17(9-18(13-24)22(26)27)21(25)23-19-5-6-19/h2-4,7-8,10,17-19H,5-6,9,11-13H2,1H3,(H,23,25)(H,26,27)/t17-,18+/m1/s1
• InChIKey: ZOIYNZSIPXVANP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-[(6-methoxy-2-naphthyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5404234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49736246
• LogD (pH = 7.4): -0.49650252
• Log P: -0.49473736
• 摩尔折射率: 105.758 cm^3
• 极化性: 42.385063 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.67
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6