4-hydroxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 747760
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)N[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C21H27N3O3/c1-15-4-9-19(22-14-15)21(26)10-12-24(13-11-21)20(25)23-16(2)17-5-7-18(27-3)8-6-17/h4-9,14,16,26H,10-13H2,1-3H3,(H,23,25)/t16-/m1/s1
• InChIKey: ZPDFEWJLVPSDAH-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• 别名: 4-hydroxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.374354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8198819
• LogD (pH = 7.4): 1.9367385
• Log P: 1.9384719
• 摩尔折射率: 104.0661 cm^3
• 极化性: 40.266857 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.45
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4