N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 591126
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C23H29N3O2/c1-15-6-7-16(2)23-22(15)20(17(3)24-23)13-21(27)25-18-8-10-26(11-9-18)14-19-5-4-12-28-19/h4-7,12,18,24H,8-11,13-14H2,1-3H3,(H,25,27)
• InChIKey: JDNAJEIAMRUIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(2-furylmethyl)-4-piperidinyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.569489
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7232186
• LogD (pH = 7.4): 2.4841735
• Log P: 3.1644197
• 摩尔折射率: 112.8577 cm^3
• 极化性: 44.0294 Å^3
• 极化表面积: 61.27 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: 2
• Log P: 3.03
• LOG S: -4.55
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5