N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-3-carboxamide

• ChemBase编号: 702950
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C2CNCC2)cccn1
• Canonical SMILES: O=C(C1CNCC1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H29N5O/c1-17-5-2-3-7-20(17)26-11-13-27(14-12-26)21-18(6-4-9-24-21)16-25-22(28)19-8-10-23-15-19/h2-7,9,19,23H,8,10-16H2,1H3,(H,25,28)
• InChIKey: SGTHULVGGMSKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-3-carboxamide
• 别名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.353245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4480277
• LogD (pH = 7.4): -0.4190693
• Log P: 2.4692676
• 摩尔折射率: 113.8268 cm^3
• 极化性: 42.759403 Å^3
• 极化表面积: 60.5 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: 2
• Log P: 1.22
• LOG S: -3.01
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5