1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-3-amine

• ChemBase编号: 667175
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(Cc2cc(c(cc2)OCCN2CCCCC2)OC)CC(N)CCC1
• Canonical SMILES: COc1cc(ccc1OCCN1CCCCC1)CN1CCCC(C1)N
• InChI: InChI=1S/C20H33N3O2/c1-24-20-14-17(15-23-11-5-6-18(21)16-23)7-8-19(20)25-13-12-22-9-3-2-4-10-22/h7-8,14,18H,2-6,9-13,15-16,21H2,1H3
• InChIKey: ITNGEKHDYPSSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-3-amine
• IUPAC传统名: 1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-3-amine
• 别名: 1-[3-methoxy-4-(2-piperidin-1-ylethoxy)benzyl]piperidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.368083
• LogD (pH = 7.4): -1.1653883
• Log P: 2.1368914
• 摩尔折射率: 102.8492 cm^3
• 极化性: 40.59227 Å^3
• 极化表面积: 50.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.61
• 极化表面积: 50.96 Å^2
• 可自由旋转的化学键: 7