N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 729977
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H26N4O/c1-16-21(25-15-24-16)14-26-11-5-6-17(13-26)12-23-22(27)20-10-4-8-18-7-2-3-9-19(18)20/h2-4,7-10,15,17H,5-6,11-14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: KHXGVUKEQSRSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 14.036574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38136396
• LogD (pH = 7.4): 1.472306
• Log P: 2.223377
• 摩尔折射率: 108.69 cm^3
• 极化性: 42.560585 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.32
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5