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

• ChemBase编号: 424566
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)[C@H]2NCCC2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C22H29N5O2/c1-29-20-9-3-2-8-19(20)26-12-14-27(15-13-26)21-17(6-4-11-24-21)16-25-22(28)18-7-5-10-23-18/h2-4,6,8-9,11,18,23H,5,7,10,12-16H2,1H3,(H,25,28)/t18-/m0/s1
• InChIKey: HUEAJKHAKJREDC-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.958589
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7765902
• LogD (pH = 7.4): -0.26251444
• Log P: 2.1094627
• 摩尔折射率: 114.9928 cm^3
• 极化性: 43.51179 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.71
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6