1-(carbamoylmethyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 825841
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C1(C(=O)NCCNc2nccc(c2)C)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C16H25N5O2/c1-12-4-5-18-15(9-12)19-6-7-20-16(23)13-3-2-8-21(10-13)11-14(17)22/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H2,17,22)(H,18,19)(H,20,23)
• InChIKey: NZHODRCSMPFYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.492534
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7820048
• LogD (pH = 7.4): -1.0411981
• Log P: -0.32833278
• 摩尔折射率: 90.3223 cm^3
• 极化性: 33.98041 Å^3
• 极化表面积: 100.35 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: 3
• Log P: 0.93
• LOG S: -2.32
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7