N-ethyl-4-(4-methoxyphenyl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-oxobutanamide

• ChemBase编号: 385735
• 分子式: C25H39N3O3
• 平均质量: 429.59546
• 单一同位素质量: 429.29914212
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)CCC(=O)c2ccc(cc2)OC)CC)CC1
• Canonical SMILES: CCN(C(=O)CCC(=O)c1ccc(cc1)OC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H39N3O3/c1-4-27(25(30)10-9-24(29)21-5-7-23(31-3)8-6-21)19-20-11-17-28(18-12-20)22-13-15-26(2)16-14-22/h5-8,20,22H,4,9-19H2,1-3H3
• InChIKey: UYINVMFVPACQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(4-methoxyphenyl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-oxobutanamide
• IUPAC传统名: N-ethyl-4-(4-methoxyphenyl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-oxobutanamide
• 别名: N-ethyl-4-(4-methoxyphenyl)-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-4-oxobutanamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.5
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): -3.1383567
• LogD (pH = 7.4): -0.50100857
• Log P: 1.7095153
• 摩尔折射率: 125.9017 cm^3
• 极化性: 48.850582 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.147005
• 质子受体: 5