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

• ChemBase编号: 542338
• 分子式: C23H37FN4O
• 平均质量: 404.5644832
• 单一同位素质量: 404.29514004
• SMILES: C(=O)(CCN1CCN(CC1)C)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C23H37FN4O/c1-25-14-16-28(17-15-25)13-9-23(29)26(2)19-21-7-11-27(12-8-21)10-6-20-4-3-5-22(24)18-20/h3-5,18,21H,6-17,19H2,1-2H3
• InChIKey: UDDKNDYZLCUVRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8757505
• LogD (pH = 7.4): -0.4134852
• Log P: 2.0359378
• 摩尔折射率: 118.2909 cm^3
• 极化性: 45.53778 Å^3
• 极化表面积: 30.03 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: 0
• Log P: 1.77
• LOG S: -0.88
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 8