N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(1,2-oxazolidin-2-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 379958
• 分子式: C24H39N5O2
• 平均质量: 429.59876
• 单一同位素质量: 429.31037551
• SMILES: N(C(=O)CCN1OCCC1)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)CCN1CCCO1)Cc1ccncc1
• InChI: InChI=1S/C24H39N5O2/c1-26-13-7-23(8-14-26)27-15-5-22(6-16-27)20-28(19-21-3-10-25-11-4-21)24(30)9-17-29-12-2-18-31-29/h3-4,10-11,22-23H,2,5-9,12-20H2,1H3
• InChIKey: RVGHWWMDHNPVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(1,2-oxazolidin-2-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(1,2-oxazolidin-2-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-(2-isoxazolidinyl)-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.1264462
• LogD (pH = 7.4): -2.6918592
• Log P: 0.06808855
• 摩尔折射率: 124.4122 cm^3
• 极化性: 48.71078 Å^3
• 极化表面积: 52.15 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: 0.79
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8