N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 575241
• 分子式: C20H34N4OS
• 平均质量: 378.57516
• 单一同位素质量: 378.24533273
• SMILES: n1c(sc(c1C)C)CNC(=O)C1CN(C2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: CC(N1CCC(CC1)N1CCCC(C1)C(=O)NCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C20H34N4OS/c1-14(2)23-10-7-18(8-11-23)24-9-5-6-17(13-24)20(25)21-12-19-22-15(3)16(4)26-19/h14,17-18H,5-13H2,1-4H3,(H,21,25)
• InChIKey: ZPJWWFZBNJKRGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.69079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.667774
• LogD (pH = 7.4): -1.1815197
• Log P: 1.8697735
• 摩尔折射率: 108.3492 cm^3
• 极化性: 42.048534 Å^3
• 极化表面积: 48.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.0
• 极化表面积: 48.47 Å^2