N-(oxolan-2-ylmethyl)-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 727585
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: n1c(csc1CN1CCC(CCC(=O)NCC2OCCC2)CC1)C(C)C
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C20H33N3O2S/c1-15(2)18-14-26-20(22-18)13-23-9-7-16(8-10-23)5-6-19(24)21-12-17-4-3-11-25-17/h14-17H,3-13H2,1-2H3,(H,21,24)
• InChIKey: CVTLMMDNYBVWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.611863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3724988
• LogD (pH = 7.4): 2.0805497
• Log P: 2.5630975
• 摩尔折射率: 105.4606 cm^3
• 极化性: 41.302254 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.87
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7