2-(1H-indol-3-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 780931
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cc1c[nH]c2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O/c1-25-12-8-19(9-13-25)26(16-17-6-10-23-11-7-17)22(27)14-18-15-24-21-5-3-2-4-20(18)21/h2-7,10-11,15,19,24H,8-9,12-14,16H2,1H3
• InChIKey: QRYIBESKFGIKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1H-indol-3-yl)-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.057804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0626928
• LogD (pH = 7.4): 0.79643416
• Log P: 1.8837725
• 摩尔折射率: 107.9745 cm^3
• 极化性: 42.842846 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.8
• LOG S: -2.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5