N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 342865
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: C(=O)(NC(C(O)(CC=C)CC=C)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: C=CCC(C(NC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C)(CC=C)O
• InChI: InChI=1S/C27H35N3O3/c1-4-15-27(32,16-5-2)21(3)29-26(31)22-9-11-24(12-10-22)33-25-13-18-30(19-14-25)20-23-8-6-7-17-28-23/h4-12,17,21,25,32H,1-2,13-16,18-20H2,3H3,(H,29,31)
• InChIKey: MVWIESFDAJDQHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.026597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5925223
• LogD (pH = 7.4): 3.0576165
• Log P: 3.2548006
• 摩尔折射率: 131.9872 cm^3
• 极化性: 51.09164 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.02
• LOG S: -5.06
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 11