4-methyl-2-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 583273
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2nc(oc2)C)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H22N4O/c1-12-4-3-5-16-17(12)21-18(20-16)14-6-8-22(9-7-14)10-15-11-23-13(2)19-15/h3-5,11,14H,6-10H2,1-2H3,(H,20,21)
• InChIKey: VHHNSKPPMHMJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.866579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33062446
• LogD (pH = 7.4): 1.8647922
• Log P: 2.2535172
• 摩尔折射率: 89.4172 cm^3
• 极化性: 35.51708 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.13
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3