N-[4-(4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide

• ChemBase编号: 368557
• 分子式: C28H37N5O
• 平均质量: 459.62628
• 单一同位素质量: 459.29981083
• SMILES: c1(n(ccn1)C)CN(C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N(Cc1nccn1C)C)CCCCc1ccccc1
• InChI: InChI=1S/C28H37N5O/c1-31-21-18-29-27(31)22-32(2)25-16-19-33(20-17-25)26-14-12-24(13-15-26)30-28(34)11-7-6-10-23-8-4-3-5-9-23/h3-5,8-9,12-15,18,21,25H,6-7,10-11,16-17,19-20,22H2,1-2H3,(H,30,34)
• InChIKey: QJOYJGBEJQTICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• IUPAC传统名: N-[4-(4-{methyl[(1-methylimidazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• 别名: N-[4-(4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-1-piperidinyl)phenyl]-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 15.799843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3937032
• LogD (pH = 7.4): 3.9809368
• Log P: 4.4166975
• 摩尔折射率: 141.1167 cm^3
• 极化性: 53.26492 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.66
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 10