N-{1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methyloxane-4-carboxamide

• ChemBase编号: 418107
• 分子式: C29H34FN3O3
• 平均质量: 491.5969632
• 单一同位素质量: 491.25842018
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(C(N(C(=O)C2CCOCC2)C)Cc2ccccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(CC1)C(N(C(=O)C1CCOCC1)C)Cc1ccccc1
• InChI: InChI=1S/C29H34FN3O3/c1-32(28(34)22-11-15-36-16-12-22)27(17-20-5-3-2-4-6-20)21-9-13-33(14-10-21)29(35)26-19-23-18-24(30)7-8-25(23)31-26/h2-8,18-19,21-22,27,31H,9-17H2,1H3
• InChIKey: IPXORNQTHJALSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methyloxane-4-carboxamide
• IUPAC传统名: N-{1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methyloxane-4-carboxamide
• 别名: N-(1-{1-[(5-fluoro-1H-indol-2-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-N-methyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.401724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6409104
• LogD (pH = 7.4): 3.6409078
• Log P: 3.6409116
• 摩尔折射率: 138.439 cm^3
• 极化性: 53.838825 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.89
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6