1-[2-(3-methoxyphenoxy)ethyl]-4-(4-methylpiperidine-4-carbonyl)piperazine

• ChemBase编号: 725097
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(OC)ccc1)C1(CCNCC1)C
• Canonical SMILES: COc1cccc(c1)OCCN1CCN(CC1)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C20H31N3O3/c1-20(6-8-21-9-7-20)19(24)23-12-10-22(11-13-23)14-15-26-18-5-3-4-17(16-18)25-2/h3-5,16,21H,6-15H2,1-2H3
• InChIKey: DKRNYCPCSKUGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenoxy)ethyl]-4-(4-methylpiperidine-4-carbonyl)piperazine
• IUPAC传统名: 1-[2-(3-methoxyphenoxy)ethyl]-4-(4-methylpiperidine-4-carbonyl)piperazine
• 别名: 1-[2-(3-methoxyphenoxy)ethyl]-4-[(4-methylpiperidin-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8801455
• LogD (pH = 7.4): -1.2648534
• Log P: 1.4101539
• 摩尔折射率: 102.2574 cm^3
• 极化性: 40.266933 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.52
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6