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

• ChemBase编号: 606082
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: n1c2c([nH]c1CCCNC(=O)CCC1CN(CCC1)C)ccc(c2)Cl
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C19H27ClN4O/c1-24-11-3-4-14(13-24)6-9-19(25)21-10-2-5-18-22-16-8-7-15(20)12-17(16)23-18/h7-8,12,14H,2-6,9-11,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: XWKLLJMJNKOLIR-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-3-yl)propanamide
• IUPAC传统名: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.734019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.79908764
• LogD (pH = 7.4): 0.90764594
• Log P: 2.6047537
• 摩尔折射率: 101.2973 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: 2.51
• LOG S: -3.99
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7