N-[4-(4-{[(1-ethylpiperidin-3-yl)methyl](methyl)amino}piperidin-1-yl)phenyl]-4-methoxybenzamide

• ChemBase编号: 596293
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: C(=O)(Nc1ccc(N2CCC(N(CC3CN(CCC3)CC)C)CC2)cc1)c1ccc(cc1)OC
• Canonical SMILES: CCN1CCCC(C1)CN(C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C28H40N4O2/c1-4-31-17-5-6-22(21-31)20-30(2)25-15-18-32(19-16-25)26-11-9-24(10-12-26)29-28(33)23-7-13-27(34-3)14-8-23/h7-14,22,25H,4-6,15-21H2,1-3H3,(H,29,33)
• InChIKey: ULXRAQFOZAVJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(1-ethylpiperidin-3-yl)methyl](methyl)amino}piperidin-1-yl)phenyl]-4-methoxybenzamide
• IUPAC传统名: N-[4-(4-{[(1-ethylpiperidin-3-yl)methyl](methyl)amino}piperidin-1-yl)phenyl]-4-methoxybenzamide
• 别名: N-(4-{4-[[(1-ethyl-3-piperidinyl)methyl](methyl)amino]-1-piperidinyl}phenyl)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.348363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8935938
• LogD (pH = 7.4): 0.31673235
• Log P: 3.9280808
• 摩尔折射率: 142.8533 cm^3
• 极化性: 53.98591 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -4.58
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6