N-[2-(dimethylamino)ethyl]-3-{1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl}propanamide

• ChemBase编号: 362918
• 分子式: C23H37FN4O
• 平均质量: 404.5644832
• 单一同位素质量: 404.29514004
• SMILES: N1(c2c(F)cccc2)CCC(N2CCC(CC2)CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C23H37FN4O/c1-26(2)18-13-25-23(29)8-7-19-9-14-27(15-10-19)20-11-16-28(17-12-20)22-6-4-3-5-21(22)24/h3-6,19-20H,7-18H2,1-2H3,(H,25,29)
• InChIKey: IORWQLWOPVQITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1'-(2-fluorophenyl)-1,4'-bipiperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.111652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9358501
• LogD (pH = 7.4): -1.1352011
• Log P: 2.3924565
• 摩尔折射率: 118.4501 cm^3
• 极化性: 45.23012 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.82
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7