N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-2-oxoimidazolidine-4-carboxamide

• ChemBase编号: 465802
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C1(NC(=O)N(C1)C)C(=O)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1NC(=O)N(C1)C)C
• InChI: InChI=1S/C21H32N4O3/c1-23(20(26)19-15-24(2)21(27)22-19)14-17-9-12-25(13-10-17)11-8-16-4-6-18(28-3)7-5-16/h4-7,17,19H,8-15H2,1-3H3,(H,22,27)
• InChIKey: ZIKKWPOXCIVCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-2-oxoimidazolidine-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-2-oxoimidazolidine-4-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-2-oxoimidazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.687445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4250007
• LogD (pH = 7.4): -0.86490494
• Log P: 0.80888844
• 摩尔折射率: 109.4091 cm^3
• 极化性: 42.179764 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.22
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7