4-({1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}methyl)morpholine

• ChemBase编号: 313517
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(c2c(c(cc1)OC)cccc2)CN1CCC(CN2CCOCC2)CC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C22H30N2O2/c1-25-22-7-6-19(20-4-2-3-5-21(20)22)17-23-10-8-18(9-11-23)16-24-12-14-26-15-13-24/h2-7,18H,8-17H2,1H3
• InChIKey: KQDDGWIEJSUFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}methyl)morpholine
• 别名: 4-({1-[(4-methoxy-1-naphthyl)methyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5848186
• LogD (pH = 7.4): 0.49349704
• Log P: 3.0153544
• 摩尔折射率: 106.8577 cm^3
• 极化性: 42.95388 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.43
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5