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

• ChemBase编号: 829713
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C(=O)(N(CC(=O)OC)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: COC(=O)CN(C(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H34N4O3/c1-17-5-4-6-19(23-17)15-25-11-9-20(10-12-25)26-13-7-18(8-14-26)22(28)24(2)16-21(27)29-3/h4-6,18,20H,7-16H2,1-3H3
• InChIKey: KYFYKGYGMADERR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7380848
• LogD (pH = 7.4): -2.0508153
• Log P: 0.27401587
• 摩尔折射率: 112.8154 cm^3
• 极化性: 44.22967 Å^3
• 极化表面积: 65.98 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: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -1.26
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6