2-(1-{1-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 572335
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nnn(c1)C1CCN(c2ncc(C(=O)N3CCCC3)cc2)CC1)C(N)(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCC(CC1)n1nnc(c1)C(N)(C)C)N1CCCC1
• InChI: InChI=1S/C20H29N7O/c1-20(2,21)17-14-27(24-23-17)16-7-11-25(12-8-16)18-6-5-15(13-22-18)19(28)26-9-3-4-10-26/h5-6,13-14,16H,3-4,7-12,21H2,1-2H3
• InChIKey: PSQXWTABDQVRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{1-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-(1-{1-[5-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.67845
• LogD (pH = 7.4): -0.11271899
• Log P: 1.2275019
• 摩尔折射率: 120.9958 cm^3
• 极化性: 41.024586 Å^3
• 极化表面积: 93.17 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: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.18
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4