3-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}benzoic acid

• ChemBase编号: 656672
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(C1CN(C(C)C)CCC1)N1CCN(c2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCN(CC1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-15(2)23-8-4-6-17(14-23)19(24)22-11-9-21(10-12-22)18-7-3-5-16(13-18)20(25)26/h3,5,7,13,15,17H,4,6,8-12,14H2,1-2H3,(H,25,26)
• InChIKey: YFYPSGSNRASKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}benzoic acid
• IUPAC传统名: 3-[4-(1-isopropylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid
• 别名: 3-{4-[(1-isopropyl-3-piperidinyl)carbonyl]-1-piperazinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.760795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5585028
• LogD (pH = 7.4): -0.50183344
• Log P: -0.5016634
• 摩尔折射率: 102.8038 cm^3
• 极化性: 39.015114 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.73
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4