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

• ChemBase编号: 567779
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1CN(CCCSC)CCC1
• Canonical SMILES: CSCCCN1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H28N2OS/c1-25-14-6-13-23-12-5-7-17(16-23)15-22-21(24)20-11-4-9-18-8-2-3-10-19(18)20/h2-4,8-11,17H,5-7,12-16H2,1H3,(H,22,24)
• InChIKey: SPGWLDVWFSTDRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.402775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.22727622
• LogD (pH = 7.4): 1.611484
• Log P: 3.5742388
• 摩尔折射率: 108.4909 cm^3
• 极化性: 43.003464 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.92
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6