N-cyclopropyl-3-[1-(thian-4-yl)piperidin-4-yl]propanamide

• ChemBase编号: 653967
• 分子式: C16H28N2OS
• 平均质量: 296.47132
• 单一同位素质量: 296.19223453
• SMILES: N1(C2CCSCC2)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H28N2OS/c19-16(17-14-2-3-14)4-1-13-5-9-18(10-6-13)15-7-11-20-12-8-15/h13-15H,1-12H2,(H,17,19)
• InChIKey: KLSRKVKUNUGNFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(thian-4-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(thian-4-yl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.896864
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8450621
• LogD (pH = 7.4): -1.1152616
• Log P: 1.6314085
• 摩尔折射率: 85.9293 cm^3
• 极化性: 33.80818 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: 0.9
• LOG S: -3.27
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5