methyl({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 832785
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(CCOc2cc(CN(Cc3ncccc3)C)ccc2)CCCCC1
• Canonical SMILES: CN(Cc1ccccn1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C21H29N3O/c1-23(18-20-9-3-4-11-22-20)17-19-8-7-10-21(16-19)25-15-14-24-12-5-2-6-13-24/h3-4,7-11,16H,2,5-6,12-15,17-18H2,1H3
• InChIKey: ZJKWOLVCDNJOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: methyl({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)(pyridin-2-ylmethyl)amine
• 别名: N-methyl-1-[3-(2-piperidin-1-ylethoxy)phenyl]-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4247302
• LogD (pH = 7.4): 1.6032633
• Log P: 3.2142546
• 摩尔折射率: 103.1585 cm^3
• 极化性: 40.470783 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.17
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8