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

• ChemBase编号: 426526
• 分子式: C23H38N4O2S
• 平均质量: 434.63842
• 单一同位素质量: 434.27154748
• SMILES: n1c(csc1CN1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1scc(n1)C(C)C)NCC1CCCO1
• InChI: InChI=1S/C23H38N4O2S/c1-17(2)21-16-30-22(25-21)15-26-9-7-19(8-10-26)27-11-5-18(6-12-27)23(28)24-14-20-4-3-13-29-20/h16-20H,3-15H2,1-2H3,(H,24,28)
• InChIKey: VFWBKUQQJVFSLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.813498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8613582
• LogD (pH = 7.4): -0.37076843
• Log P: 1.9567333
• 摩尔折射率: 121.7356 cm^3
• 极化性: 47.622974 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.24
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6