3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide

• ChemBase编号: 565126
• 分子式: C34H41FN4O2
• 平均质量: 556.7133432
• 单一同位素质量: 556.32135479
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C34H41FN4O2/c1-41-30-13-11-28(12-14-30)36-34(40)15-10-27-24-39(29-22-25-6-2-3-7-26(25)23-29)17-16-32(27)37-18-20-38(21-19-37)33-9-5-4-8-31(33)35/h2-9,11-14,27,29,32H,10,15-24H2,1H3,(H,36,40)/t27-,32+/m0/s1
• InChIKey: DOJBLAUOUBYUML-QVWWMRLHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.78966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1228963
• LogD (pH = 7.4): 3.2057168
• Log P: 5.535557
• 摩尔折射率: 164.5759 cm^3
• 极化性: 62.35923 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.54
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7