3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 339091
• 分子式: C31H41FN4O2
• 平均质量: 520.6812432
• 单一同位素质量: 520.32135479
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C31H41FN4O2/c32-28-7-3-4-8-30(28)34-15-13-33(14-16-34)29-11-12-36(27-21-24-5-1-2-6-25(24)22-27)23-26(29)9-10-31(37)35-17-19-38-20-18-35/h1-8,26-27,29H,9-23H2/t26-,29+/m0/s1
• InChIKey: LISQZZSSFHSOOO-LITSAYRRSA-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]-1-(morpholin-4-yl)propan-1-one
• 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]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{(3S*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.73182553
• LogD (pH = 7.4): 1.3509952
• Log P: 3.6808355
• 摩尔折射率: 150.5255 cm^3
• 极化性: 57.58716 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6