N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide

• ChemBase编号: 353526
• 分子式: C27H45FN4O2
• 平均质量: 476.6702032
• 单一同位素质量: 476.35265492
• SMILES: N1([C@H]2[C@H](CN(CC2)CC(C)C)CCC(=O)NCCCOCC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCOCCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)CC(C)C
• InChI: InChI=1S/C27H45FN4O2/c1-4-34-19-7-13-29-27(33)11-10-23-21-30(20-22(2)3)14-12-25(23)31-15-17-32(18-16-31)26-9-6-5-8-24(26)28/h5-6,8-9,22-23,25H,4,7,10-21H2,1-3H3,(H,29,33)/t23-,25+/m0/s1
• InChIKey: ZACGLVXNQQHPFT-UKILVPOCSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
• 别名: N-(3-ethoxypropyl)-3-{(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-isobutyl-3-piperidinyl}propanamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2855479
• LogD (pH = 7.4): 0.6882492
• Log P: 3.1769652
• 摩尔折射率: 138.6086 cm^3
• 极化性: 53.289764 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 16.15837
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4