2-(1-{1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl}-N-methylformamido)-N-methylacetamide

• ChemBase编号: 730982
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)N(CC(=O)NC)C)CCC2)CC1
• Canonical SMILES: CNC(=O)CN(C(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C22H31N5O3/c1-23-20(28)15-25(2)21(29)16-6-5-11-27(14-16)17-9-12-26(13-10-17)22-24-18-7-3-4-8-19(18)30-22/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3,(H,23,28)
• InChIKey: HVKLXFFYKVOPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl}-N-methylformamido)-N-methylacetamide
• IUPAC传统名: 2-(1-{1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl}-N-methylformamido)-N-methylacetamide
• 别名: 1'-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.702314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4402454
• LogD (pH = 7.4): -1.0481626
• Log P: 0.9031098
• 摩尔折射率: 114.7231 cm^3
• 极化性: 45.07095 Å^3
• 极化表面积: 81.92 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: 1.14
• LOG S: -3.19
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 5