N-(4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide

• ChemBase编号: 491706
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CC(COC)CCC3)CC2)cc1
• Canonical SMILES: COCC1CCCN(C1)C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H37N3O2/c1-20-6-11-26(21(2)17-20)27(31)28-23-7-9-24(10-8-23)29-15-12-25(13-16-29)30-14-4-5-22(18-30)19-32-3/h6-11,17,22,25H,4-5,12-16,18-19H2,1-3H3,(H,28,31)
• InChIKey: DPIYIJNNVZNFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide
• IUPAC传统名: N-(4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide
• 别名: N-{4-[3-(methoxymethyl)-1,4'-bipiperidin-1'-yl]phenyl}-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.943511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2228526
• LogD (pH = 7.4): 2.0933855
• Log P: 4.690167
• 摩尔折射率: 134.7483 cm^3
• 极化性: 50.478214 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -6.49
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5