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

• ChemBase编号: 785483
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)N(CC)C)CCC2)CC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C21H30N4O2/c1-3-23(2)20(26)16-7-6-12-25(15-16)17-10-13-24(14-11-17)21-22-18-8-4-5-9-19(18)27-21/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3
• InChIKey: DHJIWPNDBAHGIC-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-ethyl-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-ethyl-N-methylpiperidine-3-carboxamide
• 别名: 1'-(1,3-benzoxazol-2-yl)-N-ethyl-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9690374
• LogD (pH = 7.4): 0.44201612
• Log P: 2.365201
• 摩尔折射率: 106.6682 cm^3
• 极化性: 42.019466 Å^3
• 极化表面积: 52.82 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: 0
• Log P: 2.8
• LOG S: -3.26
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3