N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 677718
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CN(C(C)C)CCC1)cc2)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C19H28N4O/c1-13(2)23-9-5-6-16(12-23)19(24)20-11-15-7-8-18-17(10-15)21-14(3)22(18)4/h7-8,10,13,16H,5-6,9,11-12H2,1-4H3,(H,20,24)
• InChIKey: OGWIHIISOWGMIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-1-isopropylpiperidine-3-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-1-isopropyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.806764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.109071
• LogD (pH = 7.4): -0.36242008
• Log P: 1.9667761
• 摩尔折射率: 96.9628 cm^3
• 极化性: 38.60384 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4