{1-[(2,5-dimethyl-1H-indol-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 409926
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: c1(c([nH]c2c1cc(cc2)C)C)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(C)[nH]c2c1cc(C)cc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H32N2O2/c1-18-8-9-24-22(12-18)23(19(2)26-24)15-27-11-5-10-25(16-27,17-28)14-20-6-4-7-21(13-20)29-3/h4,6-9,12-13,26,28H,5,10-11,14-17H2,1-3H3
• InChIKey: YIGNJQRTZMPWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,5-dimethyl-1H-indol-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2,5-dimethyl-1H-indol-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-[(2,5-dimethyl-1H-indol-3-yl)methyl]-3-(3-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.042799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0547252
• LogD (pH = 7.4): 2.272866
• Log P: 4.459657
• 摩尔折射率: 119.8237 cm^3
• 极化性: 47.300922 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: -4.29
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5