3-cyclopropyl-1-[2-(piperidin-1-ylmethyl)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 829715
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C(=O)(N(C1CC1)Cc1cscc1)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C21H27N3OS/c25-21(24(19-8-9-19)14-17-10-13-26-16-17)22-20-7-3-2-6-18(20)15-23-11-4-1-5-12-23/h2-3,6-7,10,13,16,19H,1,4-5,8-9,11-12,14-15H2,(H,22,25)
• InChIKey: LHRDKICZYJNXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[2-(piperidin-1-ylmethyl)phenyl]-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-cyclopropyl-1-[2-(piperidin-1-ylmethyl)phenyl]-3-(thiophen-3-ylmethyl)urea
• 别名: N-cyclopropyl-N'-[2-(piperidin-1-ylmethyl)phenyl]-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.90918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.289457
• LogD (pH = 7.4): 3.0537155
• Log P: 4.087005
• 摩尔折射率: 109.0054 cm^3
• 极化性: 41.22191 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.72
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6