{[2-(cyclopentyloxy)phenyl]methyl}(methyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 412950
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N(Cc1c(OC2CCCC2)cccc1)(C(c1ccncc1)C)C
• Canonical SMILES: CN(C(c1ccncc1)C)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C20H26N2O/c1-16(17-11-13-21-14-12-17)22(2)15-18-7-3-6-10-20(18)23-19-8-4-5-9-19/h3,6-7,10-14,16,19H,4-5,8-9,15H2,1-2H3
• InChIKey: WHJJFUCBZSZRMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentyloxy)phenyl]methyl}(methyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(cyclopentyloxy)phenyl]methyl}(methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: N-[2-(cyclopentyloxy)benzyl]-N-methyl-1-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7648108
• LogD (pH = 7.4): 3.494573
• Log P: 4.035049
• 摩尔折射率: 94.3516 cm^3
• 极化性: 37.10203 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 4.11
• LOG S: -2.67
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6