N-{[1-(3-methoxypropanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 688455
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCOC)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H26N2O3/c1-26-13-11-20(24)23-12-5-6-16(15-23)14-22-21(25)19-10-4-8-17-7-2-3-9-18(17)19/h2-4,7-10,16H,5-6,11-15H2,1H3,(H,22,25)
• InChIKey: NREHFOWCLVIDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(3-methoxypropanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-{[1-(3-methoxypropanoyl)-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): 1.8557878
• LogD (pH = 7.4): 1.8557881
• Log P: 1.8557881
• 摩尔折射率: 102.0776 cm^3
• 极化性: 40.256603 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.84
• LOG S: -3.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5