2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-indol-4-ylmethyl)benzamide

• ChemBase编号: 836177
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: c1(C(=O)NCc2c3c([nH]cc3)ccc2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1cccc2c1cc[nH]2)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H24ClN3O3/c1-15(28)27-11-8-18(9-12-27)30-22-6-5-17(24)13-20(22)23(29)26-14-16-3-2-4-21-19(16)7-10-25-21/h2-7,10,13,18,25H,8-9,11-12,14H2,1H3,(H,26,29)
• InChIKey: RWQPJZPUUYNVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-indol-4-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-indol-4-ylmethyl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-(1H-indol-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.6361885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.570871
• LogD (pH = 7.4): 2.5708709
• Log P: 2.570871
• 摩尔折射率: 116.7225 cm^3
• 极化性: 45.70065 Å^3
• 极化表面积: 74.43 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: 2.46
• LOG S: -5.58
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5