N-[(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide

• ChemBase编号: 327392
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C28H30N4O/c1-21-7-4-11-24(17-21)32-16-14-29-27(32)20-31-15-6-8-22(19-31)18-30-28(33)26-13-5-10-23-9-2-3-12-25(23)26/h2-5,7,9-14,16-17,22H,6,8,15,18-20H2,1H3,(H,30,33)
• InChIKey: IIHHYAIOQRLJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide
• IUPAC传统名: N-[(1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide
• 别名: N-[(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)methyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8438575
• LogD (pH = 7.4): 4.3657436
• Log P: 4.640228
• 摩尔折射率: 143.5828 cm^3
• 极化性: 52.8956 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6