N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-hydroxyethyl)piperidine-3-carboxamide

• ChemBase编号: 607431
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CNC(=O)C1CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)C(=O)NCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C16H21ClN4O2/c17-12-3-4-13-14(8-12)20-15(19-13)9-18-16(23)11-2-1-5-21(10-11)6-7-22/h3-4,8,11,22H,1-2,5-7,9-10H2,(H,18,23)(H,19,20)
• InChIKey: RPUSVMIGGHGBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-hydroxyethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-hydroxyethyl)piperidine-3-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-1-(2-hydroxyethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.363701
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4277685
• LogD (pH = 7.4): -0.78191024
• Log P: 0.83376145
• 摩尔折射率: 88.8821 cm^3
• 极化性: 35.714493 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.69
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5