N-({1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 422045
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: n1c(scc1C)CN1CCC(CNC(=O)C2CC2)CC1
• Canonical SMILES: O=C(C1CC1)NCC1CCN(CC1)Cc1scc(n1)C
• InChI: InChI=1S/C15H23N3OS/c1-11-10-20-14(17-11)9-18-6-4-12(5-7-18)8-16-15(19)13-2-3-13/h10,12-13H,2-9H2,1H3,(H,16,19)
• InChIKey: NKJNYSMGBJJJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide
• 别名: N-({1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.341151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9822908
• LogD (pH = 7.4): 0.6710257
• Log P: 1.0483934
• 摩尔折射率: 80.7704 cm^3
• 极化性: 31.404066 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: 1.67
• LOG S: -2.77
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5