3-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)-N-ethyl-2-methylbenzamide

• ChemBase编号: 563958
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C(=O)(Nc1c(c(C(=O)NCC)ccc1)C)NC1CCN(CC(=O)N)CC1
• Canonical SMILES: CCNC(=O)c1cccc(c1C)NC(=O)NC1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C18H27N5O3/c1-3-20-17(25)14-5-4-6-15(12(14)2)22-18(26)21-13-7-9-23(10-8-13)11-16(19)24/h4-6,13H,3,7-11H2,1-2H3,(H2,19,24)(H,20,25)(H2,21,22,26)
• InChIKey: ZKVNMOBFJBELNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)-N-ethyl-2-methylbenzamide
• IUPAC传统名: 3-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)-N-ethyl-2-methylbenzamide
• 别名: 3-[({[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino}carbonyl)amino]-N-ethyl-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.402944
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.7316409
• LogD (pH = 7.4): -0.39217743
• Log P: -0.25652075
• 摩尔折射率: 101.6172 cm^3
• 极化性: 37.713966 Å^3
• 极化表面积: 116.56 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: 4
• 质子供体: 4
• Log P: 0.38
• LOG S: -2.16
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 6