2,4-dimethyl-N-[4-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 853755
• 分子式: C31H39N5O
• 平均质量: 497.67426
• 单一同位素质量: 497.31546089
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CCN(Cc4ncccc4C)CC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C31H39N5O/c1-23-6-11-29(25(3)21-23)31(37)33-26-7-9-27(10-8-26)35-15-12-28(13-16-35)36-19-17-34(18-20-36)22-30-24(2)5-4-14-32-30/h4-11,14,21,28H,12-13,15-20,22H2,1-3H3,(H,33,37)
• InChIKey: PUARZFSXQLCDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[4-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2,4-dimethyl-N-[4-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)phenyl]benzamide
• 别名: 2,4-dimethyl-N-[4-(4-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.2387798
• LogD (pH = 7.4): 4.0211563
• Log P: 5.175637
• 摩尔折射率: 154.5784 cm^3
• 极化性: 58.106552 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 14.943506
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 4.66
• LOG S: -6.21
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1