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

• ChemBase编号: 616671
• 分子式: C22H38N4OS
• 平均质量: 406.62832
• 单一同位素质量: 406.27663286
• SMILES: n1c(csc1CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1)C(C)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C22H38N4OS/c1-4-26-11-5-6-19(26)14-23-21(27)8-7-18-9-12-25(13-10-18)15-22-24-20(16-28-22)17(2)3/h16-19H,4-15H2,1-3H3,(H,23,27)
• InChIKey: WHOYUNDZARWAFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.858521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3186975
• LogD (pH = 7.4): 1.0492785
• Log P: 2.9855254
• 摩尔折射率: 117.1848 cm^3
• 极化性: 45.81066 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.42
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7