2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]acetamide

• ChemBase编号: 364302
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: O=C(Cc1nc2c([nH]1)ccc(c2)Cl)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C18H23ClN4O2/c19-12-4-5-13-14(8-12)21-17(20-13)9-18(24)22-15-10-25-11-16(15)23-6-2-1-3-7-23/h4-5,8,15-16H,1-3,6-7,9-11H2,(H,20,21)(H,22,24)/t15-,16-/m0/s1
• InChIKey: BTTYAKWIKNHSQF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]acetamide
• IUPAC传统名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]acetamide
• 别名: 2-(5-chloro-1H-benzimidazol-2-yl)-N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.522916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39967665
• LogD (pH = 7.4): 1.4288849
• Log P: 2.0656197
• 摩尔折射率: 95.853 cm^3
• 极化性: 38.74004 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 2.64
• LOG S: -4.1
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4