N-cyclopentyl-1-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 397882
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(nnn(c1)C1CCN(CC=C(C)C)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)CC=C(C)C)NC1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-14(2)7-10-22-11-8-16(9-12-22)23-13-17(20-21-23)18(24)19-15-5-3-4-6-15/h7,13,15-16H,3-6,8-12H2,1-2H3,(H,19,24)
• InChIKey: SLHROERGVLFCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(3-methyl-2-buten-1-yl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8364725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79427344
• LogD (pH = 7.4): 0.91434795
• Log P: 2.2231507
• 摩尔折射率: 107.904 cm^3
• 极化性: 36.475693 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.46
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5