4-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 658192
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(N2C[C@H]([C@H](N3CCCCCC3)CC2)O)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C18H26N4O2/c1-24-18-14(12-19)15(6-8-20-18)22-11-7-16(17(23)13-22)21-9-4-2-3-5-10-21/h6,8,16-17,23H,2-5,7,9-11,13H2,1H3/t16-,17-/m1/s1
• InChIKey: JCKZYXDHCUNJLD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[(3R*,4R*)-4-(1-azepanyl)-3-hydroxy-1-piperidinyl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.210205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6378814
• LogD (pH = 7.4): -0.50067097
• Log P: 1.787946
• 摩尔折射率: 94.1192 cm^3
• 极化性: 35.872906 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.13
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3