2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1H-indol-4-ylmethyl)-5-methoxybenzamide

• ChemBase编号: 385403
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(C(=O)NCc2c3c([nH]cc3)ccc2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cccc2c1cc[nH]2)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H33N3O3/c1-32-22-9-10-26(33-21-12-15-30(16-13-21)20-6-2-3-7-20)24(17-22)27(31)29-18-19-5-4-8-25-23(19)11-14-28-25/h4-5,8-11,14,17,20-21,28H,2-3,6-7,12-13,15-16,18H2,1H3,(H,29,31)
• InChIKey: HSHZQTGIZAUUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1H-indol-4-ylmethyl)-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1H-indol-4-ylmethyl)-5-methoxybenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(1H-indol-4-ylmethyl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.659773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.564018
• LogD (pH = 7.4): 1.8843733
• Log P: 3.9369628
• 摩尔折射率: 130.5229 cm^3
• 极化性: 51.489212 Å^3
• 极化表面积: 66.59 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: 4
• 质子供体: 2
• Log P: 4.25
• LOG S: -5.96
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 6