(3R,4R)-1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 547689
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H30N4O3/c1-22-8-10-24(11-9-22)18-6-7-25(14-20(18)26)21(27)19-13-15-12-16(28-3)4-5-17(15)23(19)2/h4-5,12-13,18,20,26H,6-11,14H2,1-3H3/t18-,20-/m1/s1
• InChIKey: QKHAVPVFCHLGLW-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-methoxy-1-methylindole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.20718
• LogD (pH = 7.4): -0.43683445
• Log P: 0.5396372
• 摩尔折射率: 109.852 cm^3
• 极化性: 43.277336 Å^3
• 极化表面积: 61.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -1.82
• 极化表面积: 61.18 Å^2
• 可自由旋转的化学键: 2