4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 361896
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: C(=O)(NCc1cscc1)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCc1cscc1
• InChI: InChI=1S/C23H25N3O2S/c27-23(25-15-18-10-14-29-17-18)19-4-6-21(7-5-19)28-22-8-12-26(13-9-22)16-20-3-1-2-11-24-20/h1-7,10-11,14,17,22H,8-9,12-13,15-16H2,(H,25,27)
• InChIKey: ZBGNFTIORGXVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-3-ylmethyl)benzamide
• 别名: 4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.970066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3475742
• LogD (pH = 7.4): 2.8126886
• Log P: 3.0098846
• 摩尔折射率: 115.5993 cm^3
• 极化性: 44.456593 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.02
• LOG S: -5.14
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7