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

• ChemBase编号: 538076
• 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)C(C)C)C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C20H30N4O/c1-14(2)24-9-7-16(8-10-24)12-20(25)21-13-17-5-6-19-18(11-17)22-15(3)23(19)4/h5-6,11,14,16H,7-10,12-13H2,1-4H3,(H,21,25)
• InChIKey: SMVMWUHCDXYNLM-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-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-(1-isopropyl-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): -1.9942503
• LogD (pH = 7.4): 0.052939557
• Log P: 1.9994701
• 摩尔折射率: 101.6919 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5