4-(4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 602443
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc(ncc2)N)CC1)CN1CCCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC(CC1)Cn1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C19H27N7O/c20-18-11-16(3-6-21-18)19(27)25-9-4-15(5-10-25)12-26-14-17(22-23-26)13-24-7-1-2-8-24/h3,6,11,14-15H,1-2,4-5,7-10,12-13H2,(H2,20,21)
• InChIKey: AUMHWWSWGQPDHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4344795
• LogD (pH = 7.4): 0.27109617
• Log P: 0.56523097
• 摩尔折射率: 116.9477 cm^3
• 极化性: 39.189568 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: -0.32
• LOG S: -2.93
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5