N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 578153
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C(=O)(N[C@@H](c1ccc(cc1)OC)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C27H31N3O3/c1-20(21-6-10-24(32-2)11-7-21)29-27(31)22-8-12-25(13-9-22)33-26-14-17-30(18-15-26)19-23-5-3-4-16-28-23/h3-13,16,20,26H,14-15,17-19H2,1-2H3,(H,29,31)/t20-/m1/s1
• InChIKey: AMRAEZFUNAIEKE-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.157212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8261224
• LogD (pH = 7.4): 3.291183
• Log P: 3.4883466
• 摩尔折射率: 129.3755 cm^3
• 极化性: 50.171112 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.32
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7