2-(4-methyl-1,4-diazepan-1-yl)-N-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 643066
• 分子式: C19H36N4O
• 平均质量: 336.51534
• 单一同位素质量: 336.28891179
• SMILES: N1(C/C(=C/C)/C)CCC(CNC(=O)CN2CCN(CCC2)C)CC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)CNC(=O)CN1CCCN(CC1)C)\C
• InChI: InChI=1S/C19H36N4O/c1-4-17(2)15-23-10-6-18(7-11-23)14-20-19(24)16-22-9-5-8-21(3)12-13-22/h4,18H,5-16H2,1-3H3,(H,20,24)/b17-4+
• InChIKey: USRJLJVKFMPBSI-HAVNEIBRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}methyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.103891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.437876
• LogD (pH = 7.4): -2.2045157
• Log P: 0.8406185
• 摩尔折射率: 103.0944 cm^3
• 极化性: 39.824497 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.7
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6