1-{2-[({3-[2-(methylcarbamoyl)ethyl]phenyl}carbamoyl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 409184
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2cc(CCC(=O)NC)ccc2)CCC1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H29N5O3/c1-21-17(25)8-7-14-4-2-6-16(12-14)23-19(27)22-9-11-24-10-3-5-15(13-24)18(20)26/h2,4,6,12,15H,3,5,7-11,13H2,1H3,(H2,20,26)(H,21,25)(H2,22,23,27)
• InChIKey: VVDNARFOGPVUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({3-[2-(methylcarbamoyl)ethyl]phenyl}carbamoyl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[({3-[2-(methylcarbamoyl)ethyl]phenyl}carbamoyl)amino]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[({3-[3-(methylamino)-3-oxopropyl]phenyl}amino)carbonyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.518024
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.729605
• LogD (pH = 7.4): -0.96218234
• Log P: 0.040857136
• 摩尔折射率: 105.1911 cm^3
• 极化性: 39.834686 Å^3
• 极化表面积: 116.56 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: 4
• 质子供体: 4
• Log P: -0.54
• LOG S: -2.79
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 8