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

• ChemBase编号: 513048
• 分子式: C16H28N2OS
• 平均质量: 296.47132
• 单一同位素质量: 296.19223453
• SMILES: N1(CC(CCC(=O)NC2CC2)CCC1)C1CCSCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C16H28N2OS/c19-16(17-14-4-5-14)6-3-13-2-1-9-18(12-13)15-7-10-20-11-8-15/h13-15H,1-12H2,(H,17,19)
• InChIKey: PBRAYOKAIZKYLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.049858
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7467896
• LogD (pH = 7.4): -0.80537075
• Log P: 1.7093623
• 摩尔折射率: 85.8523 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: -3.26
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5