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

• ChemBase编号: 340161
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCC(=O)N)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCCC(=O)N
• InChI: InChI=1S/C21H32N4O3/c1-24-11-6-17(7-12-24)25-13-8-18(9-14-25)28-19-4-2-3-16(15-19)21(27)23-10-5-20(22)26/h2-4,15,17-18H,5-14H2,1H3,(H2,22,26)(H,23,27)
• InChIKey: UJPGAICMKAJDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}phenyl)formamido]propanamide
• IUPAC传统名: 3-[(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}phenyl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.550756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1282225
• LogD (pH = 7.4): -2.5663786
• Log P: -0.1484434
• 摩尔折射率: 110.0047 cm^3
• 极化性: 42.426815 Å^3
• 极化表面积: 87.9 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.62
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 7