1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 603650
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(C(=O)Cc2cn(cc2)C)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H34N4O2/c1-25-10-7-21(18-25)17-24(30)28-12-9-22(23(29)19-28)27-15-13-26(14-16-27)11-8-20-5-3-2-4-6-20/h2-7,10,18,22-23,29H,8-9,11-17,19H2,1H3/t22-,23-/m1/s1
• InChIKey: WTNGNFJHMKENES-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: (3R*,4R*)-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.20486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0938324
• LogD (pH = 7.4): 0.6645467
• Log P: 1.7517291
• 摩尔折射率: 120.6026 cm^3
• 极化性: 46.678646 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.67
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 6