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

• ChemBase编号: 834482
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCC(=O)OC)ccc2)CC1
• Canonical SMILES: COC(=O)CCNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O4/c1-24-12-7-18(8-13-24)25-14-9-19(10-15-25)29-20-5-3-4-17(16-20)22(27)23-11-6-21(26)28-2/h3-5,16,18-19H,6-15H2,1-2H3,(H,23,27)
• InChIKey: BQEOQYRGCXGWRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.594489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1753855
• LogD (pH = 7.4): -1.6135414
• Log P: 0.8043933
• 摩尔折射率: 112.9516 cm^3
• 极化性: 43.827732 Å^3
• 极化表面积: 71.11 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: 1.08
• LOG S: -3.06
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7