2-chloro-4-({[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzamide

• ChemBase编号: 693597
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: c1(c(cc(NC(=O)N[C@@H]2[C@@H](N3CCCCC3)COC2)cc1)Cl)C(=O)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C17H23ClN4O3/c18-13-8-11(4-5-12(13)16(19)23)20-17(24)21-14-9-25-10-15(14)22-6-2-1-3-7-22/h4-5,8,14-15H,1-3,6-7,9-10H2,(H2,19,23)(H2,20,21,24)/t14-,15-/m0/s1
• InChIKey: BPXBBKQWXZGSLC-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-chloro-4-({[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzamide
• 别名: 2-chloro-4-[({[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.567388
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9958792
• LogD (pH = 7.4): 0.74481833
• Log P: 1.325816
• 摩尔折射率: 96.9536 cm^3
• 极化性: 36.627728 Å^3
• 极化表面积: 96.69 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: 3
• Log P: 2.53
• LOG S: -4.04
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4