1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 411723
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)N(CCN(C)C)C)CCC2)CC1
• Canonical SMILES: CN(CCN(C(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)C)C
• InChI: InChI=1S/C23H35N5O2/c1-25(2)15-16-26(3)22(29)18-7-6-12-28(17-18)19-10-13-27(14-11-19)23-24-20-8-4-5-9-21(20)30-23/h4-5,8-9,18-19H,6-7,10-17H2,1-3H3
• InChIKey: AVPYROJJJWRXJG-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-[2-(dimethylamino)ethyl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-3-carboxamide
• 别名: 1'-(1,3-benzoxazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.1622667
• LogD (pH = 7.4): -0.9959717
• Log P: 2.0270376
• 摩尔折射率: 119.9387 cm^3
• 极化性: 47.231796 Å^3
• 极化表面积: 56.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.28
• 极化表面积: 56.06 Å^2
• 可自由旋转的化学键: 6