N-methyl-3-[1-(3-methylbut-2-enoyl)piperidin-3-yl]-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 346150
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: C(=O)(N1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1)C=C(C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)C=C(C)C)C
• InChI: InChI=1S/C20H35N3O2/c1-16(2)14-20(25)23-11-5-6-17(15-23)7-8-19(24)22(4)18-9-12-21(3)13-10-18/h14,17-18H,5-13,15H2,1-4H3
• InChIKey: AHBIUUZOYAOHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(3-methylbut-2-enoyl)piperidin-3-yl]-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-[1-(3-methylbut-2-enoyl)piperidin-3-yl]-N-(1-methylpiperidin-4-yl)propanamide
• 别名: N-methyl-3-[1-(3-methyl-2-butenoyl)-3-piperidinyl]-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6661291
• LogD (pH = 7.4): 0.0744307
• Log P: 1.2548033
• 摩尔折射率: 103.4102 cm^3
• 极化性: 39.808884 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.63
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5