3-{2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 621540
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C21H26N4O2/c1-23-11-8-18(9-12-23)24(16-17-5-4-10-22-15-17)13-14-25-19-6-2-3-7-20(19)27-21(25)26/h2-7,10,15,18H,8-9,11-14,16H2,1H3
• InChIKey: JNDDGCQAUNCVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]ethyl}-1,3-benzoxazol-2-one
• 别名: 3-{2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7936676
• LogD (pH = 7.4): -0.20745274
• Log P: 1.747944
• 摩尔折射率: 105.306 cm^3
• 极化性: 40.89645 Å^3
• 极化表面积: 48.91 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: 2.46
• LOG S: -1.67
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6