[1-({1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 455713
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CN(c3ncccc3)CCC2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C20H29N7O/c21-12-18-15-27(24-23-18)13-16-6-10-25(11-7-16)20(28)17-4-3-9-26(14-17)19-5-1-2-8-22-19/h1-2,5,8,15-17H,3-4,6-7,9-14,21H2
• InChIKey: YHRYDMRJVCLNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(1-pyridin-2-ylpiperidin-3-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.593049
• LogD (pH = 7.4): -0.09192851
• Log P: 0.85221016
• 摩尔折射率: 120.0373 cm^3
• 极化性: 41.23966 Å^3
• 极化表面积: 93.17 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: 0.01
• LOG S: -3.32
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5