N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 689204
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: n1c(sc(c1)CN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H25N3OS/c1-16-23-13-19(27-16)15-25-11-5-6-17(14-25)12-24-22(26)21-10-4-8-18-7-2-3-9-20(18)21/h2-4,7-10,13,17H,5-6,11-12,14-15H2,1H3,(H,24,26)
• InChIKey: ZPZFJMTUNHZWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]-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): 0.5881304
• LogD (pH = 7.4): 2.3620553
• Log P: 3.2047725
• 摩尔折射率: 110.6994 cm^3
• 极化性: 43.496548 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.83
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5