N-methyl-3-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 746835
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-27(19-16-23-11-5-6-17-26-23)24(29)14-13-22-10-7-18-28(20-22)25(30)15-12-21-8-3-2-4-9-21/h2-6,8-9,11,17,22H,7,10,13-14,16,18-20H2,1H3
• InChIKey: YIGVPPZOJWWFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-[1-(3-phenyl-2-propynoyl)-3-piperidinyl]-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.998569
• LogD (pH = 7.4): 3.0419583
• Log P: 3.0425427
• 摩尔折射率: 115.7934 cm^3
• 极化性: 45.387447 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.06
• LOG S: -5.78
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0