N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 543135
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)c1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C27H35N5O/c1-20-6-2-3-7-22(20)14-17-31-15-12-21(13-16-31)19-32(24-8-4-5-9-24)27(33)23-10-11-25-26(18-23)29-30-28-25/h2-3,6-7,10-11,18,21,24H,4-5,8-9,12-17,19H2,1H3,(H,28,29,30)
• InChIKey: PGBADHFPPXVBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.170802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6644081
• LogD (pH = 7.4): 3.0723283
• Log P: 3.7455924
• 摩尔折射率: 134.021 cm^3
• 极化性: 51.921062 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.53
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7