N-[(3R,4R)-1-(1,4-dithiepan-6-yl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 554158
• 分子式: C16H23N3O2S2
• 平均质量: 353.50272
• 单一同位素质量: 353.12316899
• SMILES: N1(C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O)C1CSCCSC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C1CSCCSC1
• InChI: InChI=1S/C16H23N3O2S2/c20-15-9-19(13-10-22-7-8-23-11-13)6-3-14(15)18-16(21)12-1-4-17-5-2-12/h1-2,4-5,13-15,20H,3,6-11H2,(H,18,21)/t14-,15-/m1/s1
• InChIKey: YXWCYRHBNBWNNP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(1,4-dithiepan-6-yl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(1,4-dithiepan-6-yl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4R*)-1-(1,4-dithiepan-6-yl)-3-hydroxypiperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.924227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6948626
• LogD (pH = 7.4): -0.9297078
• Log P: 0.12001074
• 摩尔折射率: 96.7838 cm^3
• 极化性: 37.502148 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.91
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3