[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase编号: 499448
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(C(c3sccc3)O)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C19H21N3O2S/c1-12-20-15-5-4-14(11-16(15)21-12)19(24)22-8-6-13(7-9-22)18(23)17-3-2-10-25-17/h2-5,10-11,13,18,23H,6-9H2,1H3,(H,20,21)
• InChIKey: NUZFXPFGLCBPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC传统名: [1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: {1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 12.193672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8741021
• LogD (pH = 7.4): 2.1511827
• Log P: 2.156343
• 摩尔折射率: 97.996 cm^3
• 极化性: 38.422123 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.63
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3