N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide

• ChemBase编号: 669444
• 分子式: C30H34N4O
• 平均质量: 466.61716
• 单一同位素质量: 466.27326173
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(CC2)NCCc2c[nH]c3c2cccc3)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H34N4O/c1-21-7-12-27(22(2)19-21)30(35)33-25-8-10-26(11-9-25)34-17-14-24(15-18-34)31-16-13-23-20-32-29-6-4-3-5-28(23)29/h3-12,19-20,24,31-32H,13-18H2,1-2H3,(H,33,35)
• InChIKey: MPHFWSZVOFMWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• 别名: N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}-1-piperidinyl)phenyl]-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.940932
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7195702
• LogD (pH = 7.4): 3.1997027
• Log P: 5.955672
• 摩尔折射率: 146.713 cm^3
• 极化性: 56.09969 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.91
• LOG S: -7.5
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 7