(7-methoxy-3,7-dimethyloctyl)({2-[4-(propan-2-yl)piperazin-1-yl]ethyl})amine

• ChemBase编号: 402290
• 分子式: C20H43N3O
• 平均质量: 341.57492
• 单一同位素质量: 341.34061301
• SMILES: N1(CCN(CC1)CCNCCC(CCCC(OC)(C)C)C)C(C)C
• Canonical SMILES: COC(CCCC(CCNCCN1CCN(CC1)C(C)C)C)(C)C
• InChI: InChI=1S/C20H43N3O/c1-18(2)23-16-14-22(15-17-23)13-12-21-11-9-19(3)8-7-10-20(4,5)24-6/h18-19,21H,7-17H2,1-6H3
• InChIKey: KHGCOJZEDFXXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (7-methoxy-3,7-dimethyloctyl)({2-[4-(propan-2-yl)piperazin-1-yl]ethyl})amine
• IUPAC传统名: [2-(4-isopropylpiperazin-1-yl)ethyl](7-methoxy-3,7-dimethyloctyl)amine
• 别名: N-[2-(4-isopropyl-1-piperazinyl)ethyl]-7-methoxy-3,7-dimethyl-1-octanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.980275
• LogD (pH = 7.4): -0.7209628
• Log P: 3.2944922
• 摩尔折射率: 105.8921 cm^3
• 极化性: 42.144386 Å^3
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.02
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 12