2-[4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 636595
• 分子式: C28H33N7O
• 平均质量: 483.60792
• 单一同位素质量: 483.27465871
• SMILES: n1nc2c(n1CCCNC1CCN(c3ccc(CC(=O)NCc4ncccc4)cc3)CC1)cccc2
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCCn1nnc2c1cccc2)NCc1ccccn1
• InChI: InChI=1S/C28H33N7O/c36-28(31-21-24-6-3-4-15-30-24)20-22-9-11-25(12-10-22)34-18-13-23(14-19-34)29-16-5-17-35-27-8-2-1-7-26(27)32-33-35/h1-4,6-12,15,23,29H,5,13-14,16-21H2,(H,31,36)
• InChIKey: BDXGFGLWGZCLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(4-{[3-(1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}-1-piperidinyl)phenyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.294908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5797134
• LogD (pH = 7.4): -0.13263471
• Log P: 2.6811953
• 摩尔折射率: 152.7735 cm^3
• 极化性: 55.396572 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.28
• LOG S: -6.26
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 10