{1-[(2,7-dimethyl-1H-indol-3-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 788166
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: c1(c([nH]c2c1cccc2C)C)CN1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c(C)[nH]c2c1cccc2C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H32N2O2/c1-18-6-4-9-22-23(19(2)26-24(18)22)16-27-12-10-25(17-28,11-13-27)15-20-7-5-8-21(14-20)29-3/h4-9,14,26,28H,10-13,15-17H2,1-3H3
• InChIKey: COHFJMYVVPLGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,7-dimethyl-1H-indol-3-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2,7-dimethyl-1H-indol-3-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol
• 别名: [1-[(2,7-dimethyl-1H-indol-3-yl)methyl]-4-(3-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.078864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8998552
• LogD (pH = 7.4): 2.1218626
• Log P: 4.30375
• 摩尔折射率: 119.9777 cm^3
• 极化性: 47.30222 Å^3
• 极化表面积: 48.49 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: 3
• 质子供体: 2
• Log P: 4.5
• LOG S: -4.35
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5