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

• ChemBase编号: 353388
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(N2CCC(CC2)OCc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCC(CC1)OCc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C30H36N4O2/c35-30(32-22-25-7-4-16-31-21-25)26-8-10-27(11-9-26)33-17-12-28(13-18-33)34-19-14-29(15-20-34)36-23-24-5-2-1-3-6-24/h1-11,16,21,28-29H,12-15,17-20,22-23H2,(H,32,35)
• InChIKey: YRGJLTZITRCTOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(benzyloxy)piperidin-1-yl]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-{4-[4-(benzyloxy)piperidin-1-yl]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-[4-(benzyloxy)-1,4'-bipiperidin-1'-yl]-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.60746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08396988
• LogD (pH = 7.4): 1.2700276
• Log P: 3.374872
• 摩尔折射率: 145.4566 cm^3
• 极化性: 55.454376 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -6.74
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8