1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 772651
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)N(Cc3ncc[nH]3)C)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C23H30N6O2/c1-27(16-21-24-10-11-25-21)22(30)17-5-4-12-29(15-17)18-8-13-28(14-9-18)23-26-19-6-2-3-7-20(19)31-23/h2-3,6-7,10-11,17-18H,4-5,8-9,12-16H2,1H3,(H,24,25)
• InChIKey: BVGIWVBQLFNUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• 别名: 1'-(1,3-benzoxazol-2-yl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.607604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1904042
• LogD (pH = 7.4): -0.2601471
• Log P: 1.6875626
• 摩尔折射率: 118.814 cm^3
• 极化性: 46.58296 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.83
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5