[1-(1H-indol-3-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

• ChemBase编号: 682922
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: c1(c[nH]c2c1cccc2)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N2O2/c26-18-23(12-15-27-20-6-2-1-3-7-20)10-13-25(14-11-23)17-19-16-24-22-9-5-4-8-21(19)22/h1-9,16,24,26H,10-15,17-18H2
• InChIKey: XAQKQESCJHJFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-indol-3-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1H-indol-3-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• 别名: [1-(1H-indol-3-ylmethyl)-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.04698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18816699
• LogD (pH = 7.4): 1.6192008
• Log P: 3.5121074
• 摩尔折射率: 109.4172 cm^3
• 极化性: 43.853676 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -3.91
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 7