N-cyclopentyl-4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4-oxobutanamide

• ChemBase编号: 836342
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)CCC(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H29N5O2/c1-22-13-19-21-16(22)12-14-8-10-23(11-9-14)18(25)7-6-17(24)20-15-4-2-3-5-15/h13-15H,2-12H2,1H3,(H,20,24)
• InChIKey: IYJXHWVLVJBABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4-oxobutanamide
• 别名: N-cyclopentyl-4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.781515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2614572
• LogD (pH = 7.4): -0.26052722
• Log P: -0.26051536
• 摩尔折射率: 97.1644 cm^3
• 极化性: 36.56284 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.75
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6