(3R,4R)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 314365
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H32N4O/c1-15-4-5-18-17(12-15)16(2)19(22-18)13-24-7-6-20(21(26)14-24)25-10-8-23(3)9-11-25/h4-5,12,20-22,26H,6-11,13-14H2,1-3H3/t20-,21-/m1/s1
• InChIKey: QAEGPXZYJKXWAL-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0123796
• LogD (pH = 7.4): 0.29718873
• Log P: 2.1438794
• 摩尔折射率: 108.2454 cm^3
• 极化性: 43.105362 Å^3
• 极化表面积: 45.74 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: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -1.63
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 3