N-methyl-1-(piperidin-3-ylmethyl)-N-[3-(pyrrolidin-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 585320
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(CCCN1CCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)CCCN1CCCC1
• InChI: InChI=1S/C17H30N6O/c1-21(8-5-11-22-9-2-3-10-22)17(24)16-14-23(20-19-16)13-15-6-4-7-18-12-15/h14-15,18H,2-13H2,1H3
• InChIKey: RVUVDLVEZIVPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(piperidin-3-ylmethyl)-N-[3-(pyrrolidin-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(piperidin-3-ylmethyl)-N-[3-(pyrrolidin-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(piperidin-3-ylmethyl)-N-(3-pyrrolidin-1-ylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.1751585
• LogD (pH = 7.4): -4.199683
• Log P: 0.33439016
• 摩尔折射率: 107.1193 cm^3
• 极化性: 36.408703 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.98
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7