dimethyl[3-(3-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}phenoxy)propyl]amine

• ChemBase编号: 536490
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(CCN(Cc2cc(OCCCN(C)C)ccc2)CC1)C1CCNC1
• Canonical SMILES: CN(CCCOc1cccc(c1)CN1CCN(CC1)C1CNCC1)C
• InChI: InChI=1S/C20H34N4O/c1-22(2)9-4-14-25-20-6-3-5-18(15-20)17-23-10-12-24(13-11-23)19-7-8-21-16-19/h3,5-6,15,19,21H,4,7-14,16-17H2,1-2H3
• InChIKey: NXVQRYBTINDBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(3-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}phenoxy)propyl]amine
• IUPAC传统名: dimethyl[3-(3-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}phenoxy)propyl]amine
• 别名: N,N-dimethyl-3-{3-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]phenoxy}propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.430192
• LogD (pH = 7.4): -4.0422015
• Log P: 1.2664936
• 摩尔折射率: 105.2895 cm^3
• 极化性: 41.4609 Å^3
• 极化表面积: 30.98 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -0.96
• 极化表面积: 30.98 Å^2
• 可自由旋转的化学键: 8