1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 789626
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: C1(C(=O)N2CCC(c3n(c(nn3)CN3CCCCC3)C)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H30N6O2/c1-23-15(13-24-9-3-2-4-10-24)21-22-16(23)14-5-11-25(12-6-14)18(27)19(7-8-19)17(20)26/h14H,2-13H2,1H3,(H2,20,26)
• InChIKey: YSPZDZKUZMBVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.8715751
• LogD (pH = 7.4): -0.57873845
• Log P: -0.45992506
• 摩尔折射率: 104.0152 cm^3
• 极化性: 39.280426 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.444239
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: -0.58
• LOG S: -2.75
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5