3-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 443168
• 分子式: C25H35ClN4O
• 平均质量: 443.0246
• 单一同位素质量: 442.24993944
• SMILES: n1c2c(cc(cc2)Cl)ccc1CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C25H35ClN4O/c1-2-30-13-3-4-23(30)17-27-25(31)10-5-19-11-14-29(15-12-19)18-22-8-6-20-16-21(26)7-9-24(20)28-22/h6-9,16,19,23H,2-5,10-15,17-18H2,1H3,(H,27,31)
• InChIKey: RITNWOXUNBJMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-{1-[(6-chloro-2-quinolinyl)methyl]-4-piperidinyl}-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.917794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9911143
• LogD (pH = 7.4): 1.4424188
• Log P: 3.7218451
• 摩尔折射率: 127.0604 cm^3
• 极化性: 51.08576 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.12
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7