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

• ChemBase编号: 654102
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1c(n(c2c1cc(cc2)CNC(=O)CC1CCN(CC1)CCC)C)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C20H30N4O/c1-4-9-24-10-7-16(8-11-24)13-20(25)21-14-17-5-6-19-18(12-17)22-15(2)23(19)3/h5-6,12,16H,4,7-11,13-14H2,1-3H3,(H,21,25)
• InChIKey: XIQMLJFFHSNFIJ-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]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.909767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8941343
• LogD (pH = 7.4): 0.14102826
• Log P: 2.1054175
• 摩尔折射率: 101.7971 cm^3
• 极化性: 40.449203 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: 2.44
• LOG S: -3.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6