methyl 3-[4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]propanoate

• ChemBase编号: 714853
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(c(ncc1)C)CC1CN(Cc2cn(nc2)CCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C18H27N5O2/c1-15-19-6-9-22(15)13-16-4-3-7-21(11-16)12-17-10-20-23(14-17)8-5-18(24)25-2/h6,9-10,14,16H,3-5,7-8,11-13H2,1-2H3
• InChIKey: KIVCBXCMLYVCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]propanoate
• IUPAC传统名: methyl 3-[4-({3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)pyrazol-1-yl]propanoate
• 别名: methyl 3-[4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}methyl)-1H-pyrazol-1-yl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8162751
• LogD (pH = 7.4): -0.49144188
• Log P: 0.7437035
• 摩尔折射率: 107.5896 cm^3
• 极化性: 37.05585 Å^3
• 极化表面积: 65.18 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: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.32
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 8