2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 849040
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C24H35N5O2/c30-24(18-29-25-22-9-3-4-10-23(22)26-29)28(17-21-8-5-15-31-21)16-19-11-13-27(14-12-19)20-6-1-2-7-20/h3-4,9-10,19-21H,1-2,5-8,11-18H2
• InChIKey: DZRXCLKMJDWRCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.58888966
• LogD (pH = 7.4): 0.36509475
• Log P: 2.8656738
• 摩尔折射率: 132.2334 cm^3
• 极化性: 48.155693 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.41
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7