1-(2-methoxyethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 828692
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(C1CN(C(=O)CC1)CCOC)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c1-26-12-11-23-15-17(4-5-18(23)24)19(25)22-9-7-21(8-10-22)14-16-3-2-6-20-13-16/h2-3,6,13,17H,4-5,7-12,14-15H2,1H3
• InChIKey: ZTCQWEXIVPYAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-(2-methoxyethyl)-5-{[4-(3-pyridinylmethyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4981551
• LogD (pH = 7.4): -0.6230149
• Log P: -0.5853583
• 摩尔折射率: 99.0064 cm^3
• 极化性: 38.40375 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: 1.11
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5