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

• ChemBase编号: 425219
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C(=O)(N1CCN(CC2CN(CCC2)C)CC1)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)N1CCN(CC1)CC1CCCN(C1)C
• InChI: InChI=1S/C20H29N5O/c1-16-5-6-19(12-18(16)13-21)22-20(26)25-10-8-24(9-11-25)15-17-4-3-7-23(2)14-17/h5-6,12,17H,3-4,7-11,14-15H2,1-2H3,(H,22,26)
• InChIKey: VULZVOLKFALDKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.432129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2402382
• LogD (pH = 7.4): -0.02327373
• Log P: 2.0703635
• 摩尔折射率: 106.3743 cm^3
• 极化性: 39.949093 Å^3
• 极化表面积: 62.61 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.93
• 极化表面积: 62.61 Å^2
• 可自由旋转的化学键: 3