1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[(3S)-2-oxoazepan-3-yl]piperidine-4-carboxamide

• ChemBase编号: 837708
• 分子式: C24H37N5O2
• 平均质量: 427.58288
• 单一同位素质量: 427.29472545
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C24H37N5O2/c1-18-5-4-6-20(26-18)17-28-13-10-21(11-14-28)29-15-8-19(9-16-29)23(30)27-22-7-2-3-12-25-24(22)31/h4-6,19,21-22H,2-3,7-17H2,1H3,(H,25,31)(H,27,30)/t22-/m0/s1
• InChIKey: WISKSLMCAISEDB-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[(3S)-2-oxoazepan-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[(3S)-2-oxoazepan-3-yl]piperidine-4-carboxamide
• 别名: 1'-[(6-methyl-2-pyridinyl)methyl]-N-[(3S)-2-oxo-3-azepanyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.895184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.632125
• LogD (pH = 7.4): -2.019572
• Log P: 0.38350162
• 摩尔折射率: 121.7558 cm^3
• 极化性: 47.624832 Å^3
• 极化表面积: 77.57 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -1.41
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5