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

• ChemBase编号: 399713
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C(=O)(N1CCN(c2cc(C(=O)O)ccc2)CC1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCN(CC1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H26N4O4/c20-17(24)13-21-6-4-14(5-7-21)18(25)23-10-8-22(9-11-23)16-3-1-2-15(12-16)19(26)27/h1-3,12,14H,4-11,13H2,(H2,20,24)(H,26,27)
• InChIKey: WDFYHUDJTOHDCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.759337
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.388497
• LogD (pH = 7.4): -2.673067
• Log P: -2.359116
• 摩尔折射率: 101.6972 cm^3
• 极化性: 38.428047 Å^3
• 极化表面积: 107.18 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: -0.01
• LOG S: -3.23
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 5