N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 750547
• 分子式: C20H31N5OS
• 平均质量: 389.55804
• 单一同位素质量: 389.22493164
• SMILES: c12nc(cn1ccs2)CNC(=O)C1CN(C2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C20H31N5OS/c1-15(2)23-8-5-18(6-9-23)24-7-3-4-16(13-24)19(26)21-12-17-14-25-10-11-27-20(25)22-17/h10-11,14-16,18H,3-9,12-13H2,1-2H3,(H,21,26)
• InChIKey: IHXQJMOEUVHKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.012801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2904983
• LogD (pH = 7.4): -1.808804
• Log P: 1.26206
• 摩尔折射率: 121.0982 cm^3
• 极化性: 42.398853 Å^3
• 极化表面积: 52.88 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.77
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 4