N-(4-chloro-2-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 329791
• 分子式: C19H29ClN4O
• 平均质量: 364.91276
• 单一同位素质量: 364.20298925
• SMILES: C(=O)(N1CCN(CC2CN(CCC2)C)CC1)Nc1c(cc(cc1)Cl)C
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)C(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H29ClN4O/c1-15-12-17(20)5-6-18(15)21-19(25)24-10-8-23(9-11-24)14-16-4-3-7-22(2)13-16/h5-6,12,16H,3-4,7-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: MMRYJTFZUNOWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• 别名: N-(4-chloro-2-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.554033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4970107
• LogD (pH = 7.4): 0.72397804
• Log P: 2.818312
• 摩尔折射率: 105.4575 cm^3
• 极化性: 39.97988 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.41
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3