2-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 471713
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: C(=O)(CN1CCN(CC2CCN(CC2)C)CC1)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CN1CCN(CC1)CC1CCN(CC1)C)CC=C
• InChI: InChI=1S/C19H34N4O/c1-4-8-23(9-5-2)19(24)17-22-14-12-21(13-15-22)16-18-6-10-20(3)11-7-18/h4-5,18H,1-2,6-17H2,3H3
• InChIKey: IKQGCAHCEAFKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.819264
• LogD (pH = 7.4): -1.6126249
• Log P: 1.1055884
• 摩尔折射率: 102.3329 cm^3
• 极化性: 39.586628 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.68
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 8