3-{1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 541869
• 分子式: C24H39N5O2
• 平均质量: 429.59876
• 单一同位素质量: 429.31037551
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H39N5O2/c1-3-27-15-17-28(18-16-27)20-24(31)29-13-6-7-21(19-29)9-10-23(30)26(2)14-11-22-8-4-5-12-25-22/h4-5,8,12,21H,3,6-7,9-11,13-20H2,1-2H3
• InChIKey: JBCXDUHPLPULHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(4-ethyl-1-piperazinyl)acetyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6527483
• LogD (pH = 7.4): 0.1408995
• Log P: 0.76241916
• 摩尔折射率: 124.2165 cm^3
• 极化性: 48.431007 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -0.98
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 8