3-({1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 787846
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C23H29N3O2/c27-23(20-8-6-19(7-9-20)18-25-13-2-1-3-14-25)26-15-10-21(11-16-26)28-22-5-4-12-24-17-22/h4-9,12,17,21H,1-3,10-11,13-16,18H2
• InChIKey: MKTMAEFUUZUTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 3-({1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-4-yl}oxy)pyridine
• 别名: 3-({1-[4-(1-piperidinylmethyl)benzoyl]-4-piperidinyl}oxy)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74283177
• LogD (pH = 7.4): 0.94285226
• Log P: 2.49754
• 摩尔折射率: 111.4418 cm^3
• 极化性: 42.857018 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.76
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5