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

• ChemBase编号: 776233
• 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)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C34H41FN4O2/c1-41-30-10-6-9-28(23-30)36-34(40)14-13-27-24-39(29-21-25-7-2-3-8-26(25)22-29)16-15-32(27)37-17-19-38(20-18-37)33-12-5-4-11-31(33)35/h2-12,23,27,29,32H,13-22,24H2,1H3,(H,36,40)/t27-,32+/m0/s1
• InChIKey: LTNAFZNKPMMSBZ-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-(3-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-(3-methoxyphenyl)propanamide
• 别名: 3-{(3S*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1228964
• LogD (pH = 7.4): 3.2057173
• Log P: 5.535557
• 摩尔折射率: 164.5759 cm^3
• 极化性: 62.359997 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