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

• ChemBase编号: 692137
• 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)C2CNCC2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C1CNCC1
• InChI: InChI=1S/C22H29N5O2/c1-29-20-7-3-2-6-19(20)26-11-13-27(14-12-26)21-17(5-4-9-24-21)16-25-22(28)18-8-10-23-15-18/h2-7,9,18,23H,8,10-16H2,1H3,(H,25,28)
• InChIKey: YAJIYEPDUAJRRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187774
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1162853
• LogD (pH = 7.4): -1.0901186
• Log P: 1.798175
• 摩尔折射率: 115.2488 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: 0.78
• LOG S: -2.75
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6