N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 783917
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1c(n(nc1C)CCCNC(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H29N5O/c1-13-18-14(2)21(19-13)12-6-10-17-16(22)9-8-15-7-4-5-11-20(15)3/h15H,4-12H2,1-3H3,(H,17,22)
• InChIKey: AAKARSVYFLJGMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.812135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7361794
• LogD (pH = 7.4): -1.3593729
• Log P: 0.75603884
• 摩尔折射率: 100.1552 cm^3
• 极化性: 33.88677 Å^3
• 极化表面积: 63.05 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: 0.26
• LOG S: -2.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7