1-(carbamoylmethyl)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 760758
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)C1CCN(CC(=O)N)CC1)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C17H22FN5O2/c1-22(10-16-20-13-3-2-12(18)8-14(13)21-16)17(25)11-4-6-23(7-5-11)9-15(19)24/h2-3,8,11H,4-7,9-10H2,1H3,(H2,19,24)(H,20,21)
• InChIKey: OLAFCVNYVJIFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 35.949802 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.0693245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.079227
• LogD (pH = 7.4): -0.42525497
• Log P: -0.19866998
• 摩尔折射率: 90.9589 cm^3

Provided by Chembridge

• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.15