N-[1-(thian-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 391888
• 分子式: C20H28N2OS
• 平均质量: 344.51412
• 单一同位素质量: 344.19223453
• SMILES: C(=O)(C1c2c(CC1)cccc2)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H28N2OS/c23-20(19-6-5-15-3-1-2-4-18(15)19)21-16-7-11-22(12-8-16)17-9-13-24-14-10-17/h1-4,16-17,19H,5-14H2,(H,21,23)
• InChIKey: SDWYLXNUCZLULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thian-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.772485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.86321324
• LogD (pH = 7.4): 0.48298216
• Log P: 2.4998758
• 摩尔折射率: 101.8022 cm^3
• 极化性: 39.724854 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.16
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3