N-({1-[4-(dimethylamino)benzoyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 393563
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H29N3O2/c1-28(2)22-14-12-21(13-15-22)26(31)29-16-6-7-19(18-29)17-27-25(30)24-11-5-9-20-8-3-4-10-23(20)24/h3-5,8-15,19H,6-7,16-18H2,1-2H3,(H,27,30)
• InChIKey: OQBIYASJHUFPCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.751126
• LogD (pH = 7.4): 3.7550647
• Log P: 3.7551153
• 摩尔折射率: 126.0239 cm^3
• 极化性: 48.26173 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.7
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4