2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2-(3-fluoro-5-methylphenyl)acetic acid

• ChemBase编号: 320907
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(c2cc(cc(c2)C)F)C(=O)O)CC1
• Canonical SMILES: Cc1cc(F)cc(c1)C(N1CCC(CC1)(C(=O)N)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C20H28FN3O3/c1-14-11-15(13-16(21)12-14)17(18(25)26)23-9-5-20(6-10-23,19(22)27)24-7-3-2-4-8-24/h11-13,17H,2-10H2,1H3,(H2,22,27)(H,25,26)
• InChIKey: MVDNNGYELOWINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2-(3-fluoro-5-methylphenyl)acetic acid
• IUPAC传统名: [4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl](3-fluoro-5-methylphenyl)acetic acid
• 别名: [4'-(aminocarbonyl)-1,4'-bipiperidin-1'-yl](3-fluoro-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5879601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7881411
• LogD (pH = 7.4): -0.75554013
• Log P: -0.7294655
• 摩尔折射率: 101.2279 cm^3
• 极化性: 39.036877 Å^3
• 极化表面积: 86.87 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: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -6.14
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5