3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 663272
• 分子式: C18H32N2O2S2
• 平均质量: 372.58888
• 单一同位素质量: 372.19052027
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C18H32N2O2S2/c21-18(19-12-17-2-1-9-22-17)4-3-15-5-7-20(8-6-15)16-13-23-10-11-24-14-16/h15-17H,1-14H2,(H,19,21)
• InChIKey: REZVOIHYNLDOFL-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-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.865461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7220052
• LogD (pH = 7.4): -0.5131949
• Log P: 1.6853822
• 摩尔折射率: 104.8791 cm^3
• 极化性: 41.247875 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6