4-[4-(benzyloxy)piperidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase编号: 623554
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C(=O)(c1c2ccn(c2ccc1)C)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1cccc2c1ccn2C)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-23-13-12-19-20(8-5-9-21(19)23)22(25)24-14-10-18(11-15-24)26-16-17-6-3-2-4-7-17/h2-9,12-13,18H,10-11,14-16H2,1H3
• InChIKey: OWGBVNVPEHOUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(benzyloxy)piperidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC传统名: 4-[4-(benzyloxy)piperidine-1-carbonyl]-1-methylindole
• 别名: 4-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2793355
• LogD (pH = 7.4): 3.2793355
• Log P: 3.2793355
• 摩尔折射率: 104.0011 cm^3
• 极化性: 40.762672 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.29
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4