N-methyl-3-{1-[(2E)-4-methylpent-2-enoyl]piperidin-3-yl}-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 495520
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: N1(C(=O)/C=C/C(C)C)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)/C=C/C(C)C)C
• InChI: InChI=1S/C21H37N3O2/c1-17(2)7-9-21(26)24-13-5-6-18(16-24)8-10-20(25)23(4)19-11-14-22(3)15-12-19/h7,9,17-19H,5-6,8,10-16H2,1-4H3/b9-7+
• InChIKey: NPKRXVUWDAJAKJ-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[(2E)-4-methylpent-2-enoyl]piperidin-3-yl}-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-{1-[(2E)-4-methylpent-2-enoyl]piperidin-3-yl}-N-(1-methylpiperidin-4-yl)propanamide
• 别名: N-methyl-3-{1-[(2E)-4-methyl-2-pentenoyl]-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): -1.1779029
• LogD (pH = 7.4): 0.5626572
• Log P: 1.7430297
• 摩尔折射率: 108.2778 cm^3
• 极化性: 41.651066 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: 1.69
• LOG S: -3.2
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5