N-[3-(4-{[(1-hydroxycyclohexyl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide

• ChemBase编号: 646817
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NCC3(O)CCCCC3)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C26H35N3O3/c1-32-24-11-4-3-10-23(24)25(30)28-21-8-7-9-22(18-21)29-16-12-20(13-17-29)27-19-26(31)14-5-2-6-15-26/h3-4,7-11,18,20,27,31H,2,5-6,12-17,19H2,1H3,(H,28,30)
• InChIKey: BEQVTLRMXUGEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[(1-hydroxycyclohexyl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• IUPAC传统名: N-[3-(4-{[(1-hydroxycyclohexyl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• 别名: N-[3-(4-{[(1-hydroxycyclohexyl)methyl]amino}-1-piperidinyl)phenyl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.847824
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.46281514
• LogD (pH = 7.4): 1.0382499
• Log P: 3.6921988
• 摩尔折射率: 129.8358 cm^3
• 极化性: 49.383682 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.85
• LOG S: -5.41
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6