5-(pyrrolidin-1-ylmethyl)-N-[1-(thian-4-yl)piperidin-4-yl]furan-2-carboxamide

• ChemBase编号: 707231
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: c1(C(=O)NC2CCN(CC2)C2CCSCC2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H31N3O2S/c24-20(19-4-3-18(25-19)15-22-9-1-2-10-22)21-16-5-11-23(12-6-16)17-7-13-26-14-8-17/h3-4,16-17H,1-2,5-15H2,(H,21,24)
• InChIKey: CEKWVRHPUVBSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrrolidin-1-ylmethyl)-N-[1-(thian-4-yl)piperidin-4-yl]furan-2-carboxamide
• IUPAC传统名: 5-(pyrrolidin-1-ylmethyl)-N-[1-(thian-4-yl)piperidin-4-yl]furan-2-carboxamide
• 别名: 5-(pyrrolidin-1-ylmethyl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.026666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.4409556
• LogD (pH = 7.4): -1.2674038
• Log P: 1.2544706
• 摩尔折射率: 108.2894 cm^3
• 极化性: 41.581425 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.06
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5