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

• ChemBase编号: 391107
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)NCCC
• Canonical SMILES: CCCNC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C20H33N3O2/c1-4-12-21-20(24)22(2)15-18-6-5-13-23(16-18)14-11-17-7-9-19(25-3)10-8-17/h7-10,18H,4-6,11-16H2,1-3H3,(H,21,24)
• InChIKey: OCJGIIFWTBDBAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.709218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68251044
• LogD (pH = 7.4): 0.8549407
• Log P: 2.5709515
• 摩尔折射率: 103.1064 cm^3
• 极化性: 39.85115 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: -3.42
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5