1-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-3-propylurea

• ChemBase编号: 482024
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)NCCC
• Canonical SMILES: CCCNC(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C20H33N3O2/c1-4-12-21-20(24)22(2)15-17-8-7-13-23(16-17)14-11-18-9-5-6-10-19(18)25-3/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3,(H,21,24)
• InChIKey: OAZFRIOXNFKYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-3-propylurea
• IUPAC传统名: 1-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-3-propylurea
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-N'-propylurea

理论计算性质

JChem

• Acid pKa: 15.600842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.588947
• LogD (pH = 7.4): 1.0390694
• Log P: 2.5709515
• 摩尔折射率: 103.1064 cm^3
• 极化性: 39.85268 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.58
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5