5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide

• ChemBase编号: 658653
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(C(=O)N[C@@H]2CC[C@H](CC2)O)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H33N3O3/c1-18-2-7-24(23(16-18)25(30)27-20-3-5-21(29)6-4-20)31-22-10-14-28(15-11-22)17-19-8-12-26-13-9-19/h2,7-9,12-13,16,20-22,29H,3-6,10-11,14-15,17H2,1H3,(H,27,30)/t20-,21-
• InChIKey: OLOAKDCLAHPBDT-MEMLXQNLSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• IUPAC传统名: 5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• 别名: N-(trans-4-hydroxycyclohexyl)-5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.2558565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09380767
• LogD (pH = 7.4): 1.6687428
• Log P: 2.349471
• 摩尔折射率: 122.128 cm^3
• 极化性: 47.080467 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -4.8
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6