1-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(thiophen-2-ylmethyl)urea

• ChemBase编号: 659677
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C(=O)(NC1CN(Cc2cc(OC)ccc2)CCC1)NCc1sccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)NCc1cccs1
• InChI: InChI=1S/C19H25N3O2S/c1-24-17-7-2-5-15(11-17)13-22-9-3-6-16(14-22)21-19(23)20-12-18-8-4-10-25-18/h2,4-5,7-8,10-11,16H,3,6,9,12-14H2,1H3,(H2,20,21,23)
• InChIKey: LGCSRJALQDEVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(thiophen-2-ylmethyl)urea
• IUPAC传统名: 1-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(thiophen-2-ylmethyl)urea
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-N'-(2-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.685584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5573484
• LogD (pH = 7.4): 2.272179
• Log P: 2.7718837
• 摩尔折射率: 100.7446 cm^3
• 极化性: 38.962357 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.94
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6