3-(furan-2-ylmethyl)-1-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-1-methylurea

• ChemBase编号: 396032
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)NCc1occc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)NCc1ccco1)C
• InChI: InChI=1S/C22H31N3O3/c1-24(22(26)23-16-20-7-5-15-28-20)17-18-9-12-25(13-10-18)14-11-19-6-3-4-8-21(19)27-2/h3-8,15,18H,9-14,16-17H2,1-2H3,(H,23,26)
• InChIKey: YRFLVSLFAPVEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-1-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-1-methylurea
• IUPAC传统名: 3-(furan-2-ylmethyl)-1-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-1-methylurea
• 别名: N'-(2-furylmethyl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 14.800953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6770034
• LogD (pH = 7.4): 0.984057
• Log P: 2.434784
• 摩尔折射率: 110.9361 cm^3
• 极化性: 42.62413 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 3.14
• LOG S: -4.69
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 8