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

• ChemBase编号: 570877
• 分子式: C20H29ClN2OS2
• 平均质量: 413.04006
• 单一同位素质量: 412.14098324
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C20H29ClN2OS2/c21-18-3-1-2-17(12-18)13-22-20(24)5-4-16-6-8-23(9-7-16)19-14-25-10-11-26-15-19/h1-3,12,16,19H,4-11,13-15H2,(H,22,24)
• InChIKey: TVOAEJCKVNEXLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.065784
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.18792357
• LogD (pH = 7.4): 1.3967339
• Log P: 3.5953112
• 摩尔折射率: 116.0418 cm^3
• 极化性: 45.36957 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: 3.82
• LOG S: -5.3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6