N-[2-(dimethylamino)ethyl]-3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 447290
• 分子式: C27H35N3O
• 平均质量: 417.5863
• 单一同位素质量: 417.27801276
• SMILES: C(#Cc1ccccc1)c1c(CN2CCC(CCC(=O)NCCN(C)C)CC2)cccc1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccccc1C#Cc1ccccc1)C
• InChI: InChI=1S/C27H35N3O/c1-29(2)21-18-28-27(31)15-13-24-16-19-30(20-17-24)22-26-11-7-6-10-25(26)14-12-23-8-4-3-5-9-23/h3-11,24H,13,15-22H2,1-2H3,(H,28,31)
• InChIKey: WDVDLMRHHIKJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[2-(phenylethynyl)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.01314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8896457
• LogD (pH = 7.4): 1.4716976
• Log P: 4.1773705
• 摩尔折射率: 124.7333 cm^3
• 极化性: 50.013897 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -3.86
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9