N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]propanamide

• ChemBase编号: 471655
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)C#Cc1ccccc1)C
• InChI: InChI=1S/C24H33N3O2/c1-25-17-14-22(15-18-25)26(2)23(28)12-11-21-9-6-16-27(19-21)24(29)13-10-20-7-4-3-5-8-20/h3-5,7-8,21-22H,6,9,11-12,14-19H2,1-2H3
• InChIKey: WOSNIHTTYZLPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-[1-(3-phenyl-2-propynoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6768676
• LogD (pH = 7.4): 1.0636909
• Log P: 2.2440634
• 摩尔折射率: 114.6116 cm^3
• 极化性: 44.856243 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.87
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6