3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

• ChemBase编号: 324798
• 分子式: C35H44N4O2
• 平均质量: 552.74946
• 单一同位素质量: 552.34642667
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)Nc2cc3c(cc2)CCC3)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1ccc2c(c1)CCC2)Cc1ccccc1
• InChI: InChI=1S/C35H44N4O2/c1-41-34-13-6-5-12-33(34)39-22-20-38(21-23-39)32-18-19-37(25-27-8-3-2-4-9-27)26-30(32)15-17-35(40)36-31-16-14-28-10-7-11-29(28)24-31/h2-6,8-9,12-14,16,24,30,32H,7,10-11,15,17-23,25-26H2,1H3,(H,36,40)/t30-,32+/m0/s1
• InChIKey: AAHYALIDBCETTH-XDFJSJKPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(2,3-dihydro-1H-inden-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.524761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5266023
• LogD (pH = 7.4): 4.0978217
• Log P: 6.0122237
• 摩尔折射率: 169.5059 cm^3
• 极化性: 64.582275 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.13
• LOG S: -7.35
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8