1-(3-aminoazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 818489
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)C(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H32N4O/c1-17-5-4-7-19(15-17)23-13-11-22(12-14-23)10-8-20(25)24-9-3-2-6-18(21)16-24/h4-5,7,15,18H,2-3,6,8-14,16,21H2,1H3
• InChIKey: MHRXMVUHUAHCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-aminoazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-(3-aminoazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}azepan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6480482
• LogD (pH = 7.4): -0.87493205
• Log P: 1.9103856
• 摩尔折射率: 103.7395 cm^3
• 极化性: 39.984993 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.53
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4