N,N-dimethyl-4-[4-({[1-(2-phenylethyl)piperidin-3-yl]methyl}amino)piperidin-1-yl]benzamide

• ChemBase编号: 491949
• 分子式: C28H40N4O
• 平均质量: 448.6434
• 单一同位素质量: 448.32021192
• SMILES: C(=O)(c1ccc(N2CCC(NCC3CN(CCc4ccccc4)CCC3)CC2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C28H40N4O/c1-30(2)28(33)25-10-12-27(13-11-25)32-19-15-26(16-20-32)29-21-24-9-6-17-31(22-24)18-14-23-7-4-3-5-8-23/h3-5,7-8,10-13,24,26,29H,6,9,14-22H2,1-2H3
• InChIKey: WYRDOHUAYPREHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-({[1-(2-phenylethyl)piperidin-3-yl]methyl}amino)piperidin-1-yl]benzamide
• IUPAC传统名: N,N-dimethyl-4-[4-({[1-(2-phenylethyl)piperidin-3-yl]methyl}amino)piperidin-1-yl]benzamide
• 别名: N,N-dimethyl-4-[4-({[1-(2-phenylethyl)-3-piperidinyl]methyl}amino)-1-piperidinyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2672637
• LogD (pH = 7.4): -0.2321623
• Log P: 3.565138
• 摩尔折射率: 139.0527 cm^3
• 极化性: 53.06842 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.13
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8