N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 755789
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(c2nccnc2ccc1)CN1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)Cc1cccc2c1nccn2)CCc1ccccn1
• InChI: InChI=1S/C25H31N5O/c1-29(17-12-22-8-2-3-13-26-22)24(31)11-10-20-6-5-16-30(18-20)19-21-7-4-9-23-25(21)28-15-14-27-23/h2-4,7-9,13-15,20H,5-6,10-12,16-19H2,1H3
• InChIKey: PCRNTDYZUZIJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(5-quinoxalinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7465139
• LogD (pH = 7.4): 0.8975581
• Log P: 2.4904046
• 摩尔折射率: 121.7226 cm^3
• 极化性: 48.885532 Å^3
• 极化表面积: 62.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.66
• 极化表面积: 62.22 Å^2