N,N-diethyl-1-[1-(2-methylpropyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 423903
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(nnn(c1)C1CN(CC(C)C)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)CC(C)C)CC
• InChI: InChI=1S/C16H29N5O/c1-5-20(6-2)16(22)15-12-21(18-17-15)14-8-7-9-19(11-14)10-13(3)4/h12-14H,5-11H2,1-4H3
• InChIKey: MLRRRZSZJOSCFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(2-methylpropyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(2-methylpropyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-(1-isobutyl-3-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.32
• 极化表面积: 54.26 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1395631
• LogD (pH = 7.4): 0.35469997
• Log P: 2.146201
• 摩尔折射率: 100.2899 cm^3
• 极化性: 33.765217 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6