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

• ChemBase编号: 400698
• 分子式: C20H29FN2OS2
• 平均质量: 396.5854632
• 单一同位素质量: 396.17053378
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C20H29FN2OS2/c21-18-4-1-17(2-5-18)13-22-20(24)6-3-16-7-9-23(10-8-16)19-14-25-11-12-26-15-19/h1-2,4-5,16,19H,3,6-15H2,(H,22,24)
• InChIKey: RMRRDANWWYBQMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072084
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.27341917
• LogD (pH = 7.4): 0.9353912
• Log P: 3.1339684
• 摩尔折射率: 111.4534 cm^3
• 极化性: 43.15989 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.92
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6