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

• ChemBase编号: 469238
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: n1(c(nc2c1c(C(=O)N1CCC(CC1)OC)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: COC1CCN(CC1)C(=O)c1cc(NC(=O)CC2CCCC2)cc2c1n(C)c(n2)C1CCCO1
• InChI: InChI=1S/C26H36N4O4/c1-29-24-20(26(32)30-11-9-19(33-2)10-12-30)15-18(27-23(31)14-17-6-3-4-7-17)16-21(24)28-25(29)22-8-5-13-34-22/h15-17,19,22H,3-14H2,1-2H3,(H,27,31)
• InChIKey: DIYMRBBCORYCIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.42891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.396986
• LogD (pH = 7.4): 2.4042077
• Log P: 2.404301
• 摩尔折射率: 131.4322 cm^3
• 极化性: 50.946632 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.96
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5