1-(4-fluorophenyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]cyclopropane-1-carboxamide

• ChemBase编号: 860995
• 分子式: C20H23FN2OS
• 平均质量: 358.4728232
• 单一同位素质量: 358.15151259
• SMILES: C1(C(=O)NC2CN(Cc3sccc3)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C20H23FN2OS/c21-16-7-5-15(6-8-16)20(9-10-20)19(24)22-17-3-1-11-23(13-17)14-18-4-2-12-25-18/h2,4-8,12,17H,1,3,9-11,13-14H2,(H,22,24)
• InChIKey: NNPUDFGWAJQVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[1-(2-thienylmethyl)-3-piperidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.738422
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5093533
• LogD (pH = 7.4): 3.2670681
• Log P: 3.9272678
• 摩尔折射率: 98.307 cm^3
• 极化性: 37.92124 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.2
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5