1-(carbamoylmethyl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 720690
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-13-10-14(2)22(19-13)9-5-7-20(3)17(24)15-6-4-8-21(11-15)12-16(18)23/h10,15H,4-9,11-12H2,1-3H3,(H2,18,23)
• InChIKey: KDBMBYFIFOWTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methylpiperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.184666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.74595
• LogD (pH = 7.4): -1.0659667
• Log P: -0.6488901
• 摩尔折射率: 105.3374 cm^3
• 极化性: 35.990417 Å^3
• 极化表面积: 84.46 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: 1
• Log P: 0.79
• LOG S: -2.32
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 7