1-[(3-hydroxyphenyl)methyl]-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 748606
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(Cc3cc(O)ccc3)CC2)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H27N3O2/c31-24-9-3-5-19(15-24)18-30-13-11-20(12-14-30)27(32)28-23-8-4-7-21(16-23)26-17-22-6-1-2-10-25(22)29-26/h1-10,15-17,20,29,31H,11-14,18H2,(H,28,32)
• InChIKey: XDLSFLNJXKQLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxyphenyl)methyl]-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-hydroxyphenyl)methyl]-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-hydroxybenzyl)-N-[3-(1H-indol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.459554
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.079449
• LogD (pH = 7.4): 3.8464522
• Log P: 4.5618477
• 摩尔折射率: 129.341 cm^3
• 极化性: 51.66848 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.43
• LOG S: -6.01
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5