N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 372065
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H34N4OS/c26-21(19-13-22-20(27-19)16-24-10-4-5-11-24)23-18-9-6-12-25(15-18)14-17-7-2-1-3-8-17/h13,17-18H,1-12,14-16H2,(H,23,26)
• InChIKey: BTVIIAJYZUMPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-(1-pyrrolidinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.572118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0065442
• LogD (pH = 7.4): 1.7125127
• Log P: 2.8576474
• 摩尔折射率: 111.4116 cm^3
• 极化性: 43.129242 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -3.58
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6