N-cyclopropyl-3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]propanamide

• ChemBase编号: 462128
• 分子式: C16H28N2OS2
• 平均质量: 328.53632
• 单一同位素质量: 328.16430553
• SMILES: N1(C2CSCCSC2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C16H28N2OS2/c19-16(17-14-4-5-14)6-3-13-2-1-7-18(10-13)15-11-20-8-9-21-12-15/h13-15H,1-12H2,(H,17,19)
• InChIKey: UUXTVPNMOUWNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.753137
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5425992
• LogD (pH = 7.4): -0.17185009
• Log P: 1.8103116
• 摩尔折射率: 93.7586 cm^3
• 极化性: 36.870636 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: 1.44
• LOG S: -3.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5