methyl 3-[(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]propanoate

• ChemBase编号: 611597
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H34N4O3/c1-17-4-3-5-19(24-17)16-25-12-9-20(10-13-25)26-14-7-18(8-15-26)22(28)23-11-6-21(27)29-2/h3-5,18,20H,6-16H2,1-2H3,(H,23,28)
• InChIKey: LAEODZMCEBNWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]propanoate
• IUPAC传统名: methyl 3-[(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]propanoate
• 别名: methyl N-({1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidin-4-yl}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.742672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.728278
• LogD (pH = 7.4): -2.1157463
• Log P: 0.28735253
• 摩尔折射率: 112.6181 cm^3
• 极化性: 44.22967 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.32
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7