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

• ChemBase编号: 675166
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1CN(CCc2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)CCc1ncc[nH]1
• InChI: InChI=1S/C22H26N4O/c27-22(20-9-3-7-18-6-1-2-8-19(18)20)25-15-17-5-4-13-26(16-17)14-10-21-23-11-12-24-21/h1-3,6-9,11-12,17H,4-5,10,13-16H2,(H,23,24)(H,25,27)
• InChIKey: IMYLLIMCOYXUDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.634648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.98043317
• LogD (pH = 7.4): 1.0822501
• Log P: 2.482185
• 摩尔折射率: 108.2474 cm^3
• 极化性: 42.561485 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.1
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6