N-(3-methylphenyl)-3-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-4-yl}propanamide

• ChemBase编号: 456141
• 分子式: C28H39N3O
• 平均质量: 433.62876
• 单一同位素质量: 433.30931288
• SMILES: N1(C2CCN(CC2)CCc2ccccc2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C28H39N3O/c1-23-6-5-9-26(22-23)29-28(32)11-10-25-13-20-31(21-14-25)27-15-18-30(19-16-27)17-12-24-7-3-2-4-8-24/h2-9,22,25,27H,10-21H2,1H3,(H,29,32)
• InChIKey: RAEAJRHNVOFAKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5468761
• LogD (pH = 7.4): 1.6999885
• Log P: 4.884114
• 摩尔折射率: 135.6833 cm^3
• 极化性: 52.08044 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8