N-(3-cyano-4-methoxyphenyl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 532193
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(N1CCN(CC1)CCN1CCCC1)Nc1cc(C#N)c(cc1)OC
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C19H27N5O2/c1-26-18-5-4-17(14-16(18)15-20)21-19(25)24-12-10-23(11-13-24)9-8-22-6-2-3-7-22/h4-5,14H,2-3,6-13H2,1H3,(H,21,25)
• InChIKey: YUSRCTBANXFQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methoxyphenyl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-methoxyphenyl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(3-cyano-4-methoxyphenyl)-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.64082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.110642
• LogD (pH = 7.4): -0.83736676
• Log P: 1.2947493
• 摩尔折射率: 103.1861 cm^3
• 极化性: 38.865406 Å^3
• 极化表面积: 71.84 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.69
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5