2-cyclopentyl-N-{7-[4-(methoxymethyl)piperidine-1-carbonyl]-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazol-5-yl}acetamide

• ChemBase编号: 434260
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: n1(c(nc2c1c(C(=O)N1CCC(CC1)COC)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1cc(NC(=O)CC2CCCC2)cc2c1n(C)c(n2)C1CCCO1
• InChI: InChI=1S/C27H38N4O4/c1-30-25-21(27(33)31-11-9-19(10-12-31)17-34-2)15-20(28-24(32)14-18-6-3-4-7-18)16-22(25)29-26(30)23-8-5-13-35-23/h15-16,18-19,23H,3-14,17H2,1-2H3,(H,28,32)
• InChIKey: JXIJDTMZRWBESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{7-[4-(methoxymethyl)piperidine-1-carbonyl]-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazol-5-yl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{7-[4-(methoxymethyl)piperidine-1-carbonyl]-1-methyl-2-(oxolan-2-yl)-1,3-benzodiazol-5-yl}acetamide
• 别名: 2-cyclopentyl-N-[7-{[4-(methoxymethyl)-1-piperidinyl]carbonyl}-1-methyl-2-(tetrahydro-2-furanyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.428912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8575847
• LogD (pH = 7.4): 2.8648083
• Log P: 2.8649018
• 摩尔折射率: 136.2502 cm^3
• 极化性: 52.78629 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 2.35
• LOG S: -6.61
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6