[(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl](methyl)amine

• ChemBase编号: 392412
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)CC(CNC)CCC1
• Canonical SMILES: CNCC1CCCN(C1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C19H30N2O/c1-20-13-16-7-6-12-21(14-16)15-17-8-2-5-11-19(17)22-18-9-3-4-10-18/h2,5,8,11,16,18,20H,3-4,6-7,9-10,12-15H2,1H3
• InChIKey: ZIPSRANMQRZQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl](methyl)amine
• 别名: ({1-[2-(cyclopentyloxy)benzyl]piperidin-3-yl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7852042
• LogD (pH = 7.4): 0.07485892
• Log P: 3.2575889
• 摩尔折射率: 92.3527 cm^3
• 极化性: 36.571445 Å^3
• 极化表面积: 24.5 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.17
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6