N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 332235
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: n1c2c([nH]c1CCCNC(=O)CCC1N(C)CCCC1)ccc(c2)Cl
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C19H27ClN4O/c1-24-12-3-2-5-15(24)8-10-19(25)21-11-4-6-18-22-16-9-7-14(20)13-17(16)23-18/h7,9,13,15H,2-6,8,10-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: XOQAMOCEFBZQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.735709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.81355333
• LogD (pH = 7.4): 0.62127787
• Log P: 2.7343097
• 摩尔折射率: 101.1675 cm^3
• 极化性: 40.614525 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.1
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7