N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 737627
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(n(c2c1cc(cc2)CNC(=O)CCCN1CCCCC1)C)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)nc(n2C)C)CCCN1CCCCC1
• InChI: InChI=1S/C19H28N4O/c1-15-21-17-13-16(8-9-18(17)22(15)2)14-20-19(24)7-6-12-23-10-4-3-5-11-23/h8-9,13H,3-7,10-12,14H2,1-2H3,(H,20,24)
• InChIKey: PPTQGFIAJHZSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.881794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2261937
• LogD (pH = 7.4): -0.30534658
• Log P: 1.8183984
• 摩尔折射率: 97.2485 cm^3
• 极化性: 38.60384 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6