1-(pyridin-2-ylmethyl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 624815
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3sccc3)CC2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H26N4O2S/c26-20-7-6-17(14-25(20)15-18-4-1-2-8-22-18)21(27)24-11-9-23(10-12-24)16-19-5-3-13-28-19/h1-5,8,13,17H,6-7,9-12,14-16H2
• InChIKey: JHGZXJAAUYUYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-(2-pyridinylmethyl)-5-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24615046
• LogD (pH = 7.4): 1.062087
• Log P: 1.1804435
• 摩尔折射率: 108.9432 cm^3
• 极化性: 42.26814 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -0.91
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5