methyl 4-[(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}phenyl)formamido]butanoate

• ChemBase编号: 650169
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCCC(=O)OC)ccc2)CC1
• Canonical SMILES: COC(=O)CCCNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C23H35N3O4/c1-25-13-8-19(9-14-25)26-15-10-20(11-16-26)30-21-6-3-5-18(17-21)23(28)24-12-4-7-22(27)29-2/h3,5-6,17,19-20H,4,7-16H2,1-2H3,(H,24,28)
• InChIKey: IIJZMCLMCFEGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}phenyl)formamido]butanoate
• IUPAC传统名: methyl 4-[(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}phenyl)formamido]butanoate
• 别名: methyl 4-({3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]benzoyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 14.601621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.886731
• LogD (pH = 7.4): -1.3248948
• Log P: 1.0930544
• 摩尔折射率: 117.7066 cm^3
• 极化性: 45.666817 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.74
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8