N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 770479
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C1(C(=O)NCCc2c[nH]c3c2cccc3)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H27N3O2/c1-17-6-8-19(9-7-17)28-23(11-14-24-15-12-23)22(27)25-13-10-18-16-26-21-5-3-2-4-20(18)21/h2-9,16,24,26H,10-15H2,1H3,(H,25,27)
• InChIKey: XNJXQXKMSKLMCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.304091
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.020354358
• LogD (pH = 7.4): 1.0311174
• Log P: 3.2075143
• 摩尔折射率: 111.0162 cm^3
• 极化性: 44.338352 Å^3
• 极化表面积: 66.15 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: 3
• Log P: 2.92
• LOG S: -4.45
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6