N-(cyclohexylmethyl)-2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]acetamide

• ChemBase编号: 324430
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N(C1CCN(CC1)C)(CC(=O)NCC1CCCCC1)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)CC(=O)NCC1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-24-12-9-20(10-13-24)25(16-19-8-5-11-22-14-19)17-21(26)23-15-18-6-3-2-4-7-18/h5,8,11,14,18,20H,2-4,6-7,9-10,12-13,15-17H2,1H3,(H,23,26)
• InChIKey: OMLPMWCSDCZURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-(cyclohexylmethyl)-2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]acetamide
• 别名: N~1~-(cyclohexylmethyl)-N~2~-(1-methyl-4-piperidinyl)-N~2~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.68678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9555464
• LogD (pH = 7.4): 0.012387978
• Log P: 1.7327763
• 摩尔折射率: 106.4434 cm^3
• 极化性: 41.703255 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.95
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7