1-{[2-(cyclopentyloxy)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 730694
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)CC(N2CCCC2)CCC1
• Canonical SMILES: C1CCC(C1)Oc1ccccc1CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C21H32N2O/c1-4-12-21(24-20-10-2-3-11-20)18(8-1)16-22-13-7-9-19(17-22)23-14-5-6-15-23/h1,4,8,12,19-20H,2-3,5-7,9-11,13-17H2
• InChIKey: POEKYZFOASKQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentyloxy)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{[2-(cyclopentyloxy)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-[2-(cyclopentyloxy)benzyl]-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3684547
• LogD (pH = 7.4): 1.5121968
• Log P: 4.00168
• 摩尔折射率: 100.2484 cm^3
• 极化性: 39.52521 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -2.68
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5