N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(oxolane-2-carbonyl)piperidin-4-amine

• ChemBase编号: 768260
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(C1CCCO1)N1CCC(CC1)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H28N4O2/c1-13-10-16-17(11-14(13)2)23-19(22-16)12-21-15-5-7-24(8-6-15)20(25)18-4-3-9-26-18/h10-11,15,18,21H,3-9,12H2,1-2H3,(H,22,23)
• InChIKey: YLVYVZHSZBBNQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(oxolane-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(oxolane-2-carbonyl)piperidin-4-amine
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.965419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0980198
• LogD (pH = 7.4): 0.6011946
• Log P: 1.6151947
• 摩尔折射率: 101.0879 cm^3
• 极化性: 40.394997 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.04
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4