N-[(3R,4R)-3-hydroxy-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 615714
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C/C(=C\CC(C)C)/c2ccccc2)CC1)O)c1cnccc1
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1)C
• InChI: InChI=1S/C24H31N3O2/c1-18(2)10-11-21(19-7-4-3-5-8-19)16-27-14-12-22(23(28)17-27)26-24(29)20-9-6-13-25-15-20/h3-9,11,13,15,18,22-23,28H,10,12,14,16-17H2,1-2H3,(H,26,29)/b21-11+/t22-,23-/m1/s1
• InChIKey: RDNTWVFZRITKNO-PLLXVLIQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.735837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6592076
• LogD (pH = 7.4): 2.4024715
• Log P: 2.976341
• 摩尔折射率: 117.3882 cm^3
• 极化性: 45.21455 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.84
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7