1-(1-{[3-(cyclopentyloxy)phenyl]methyl}pyrrolidin-3-yl)-4-methylpiperazine

• ChemBase编号: 854653
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C2CN(Cc3cc(OC4CCCC4)ccc3)CC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C21H33N3O/c1-22-11-13-24(14-12-22)19-9-10-23(17-19)16-18-5-4-8-21(15-18)25-20-6-2-3-7-20/h4-5,8,15,19-20H,2-3,6-7,9-14,16-17H2,1H3
• InChIKey: NGVGAAZIMVEXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(cyclopentyloxy)phenyl]methyl}pyrrolidin-3-yl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{[3-(cyclopentyloxy)phenyl]methyl}pyrrolidin-3-yl)-4-methylpiperazine
• 别名: 1-{1-[3-(cyclopentyloxy)benzyl]pyrrolidin-3-yl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3246195
• LogD (pH = 7.4): 0.8861569
• Log P: 2.9256392
• 摩尔折射率: 104.1129 cm^3
• 极化性: 41.04697 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.22
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5