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

• ChemBase编号: 786874
• 分子式: C27H28N4O
• 平均质量: 424.53742
• 单一同位素质量: 424.22631154
• SMILES: n1(nccc1)c1ccc(CN2CC(CNC(=O)c3c4c(ccc3)cccc4)CCC2)cc1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H28N4O/c32-27(26-10-3-8-23-7-1-2-9-25(23)26)28-18-22-6-4-16-30(20-22)19-21-11-13-24(14-12-21)31-17-5-15-29-31/h1-3,5,7-15,17,22H,4,6,16,18-20H2,(H,28,32)
• InChIKey: IREXNJVAEBSEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide
• IUPAC传统名: N-[(1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide
• 别名: N-({1-[4-(1H-pyrazol-1-yl)benzyl]-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): 1.2219592
• LogD (pH = 7.4): 2.854258
• Log P: 4.376294
• 摩尔折射率: 129.6279 cm^3
• 极化性: 51.118916 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: 4.55
• LOG S: -6.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6