N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(piperidin-1-yl)acetamide

• ChemBase编号: 762064
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)CN2CCCCC2)cccn1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-23(18-10-4-2-5-11-18)20-17(9-8-12-21-20)15-22-19(25)16-24-13-6-3-7-14-24/h8-9,12,18H,2-7,10-11,13-16H2,1H3,(H,22,25)
• InChIKey: PKFGPSYRPVJEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(piperidin-1-yl)acetamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.510633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3478397
• LogD (pH = 7.4): 2.5099945
• Log P: 2.943825
• 摩尔折射率: 103.1456 cm^3
• 极化性: 39.46762 Å^3
• 极化表面积: 48.47 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: 3.78
• LOG S: -3.15
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6