1-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 478087
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nnn(c1)C1CCNCC1)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCNCC1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N7O/c27-19(18-15-26(23-22-18)17-4-7-20-8-5-17)25-10-2-9-24(11-12-25)14-16-3-1-6-21-13-16/h1,3,6,13,15,17,20H,2,4-5,7-12,14H2
• InChIKey: GLSBAUVFYVUXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[1-(piperidin-4-yl)-1,2,3-triazole-4-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-{[1-(4-piperidinyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.05766
• LogD (pH = 7.4): -3.0194693
• Log P: -0.23828901
• 摩尔折射率: 115.3458 cm^3
• 极化性: 39.578014 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.69
• LOG S: -0.46
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4