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

• ChemBase编号: 333877
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCC3OCCC3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C23H35N3O3/c1-25-11-7-19(8-12-25)26-13-9-20(10-14-26)29-21-5-2-4-18(16-21)23(27)24-17-22-6-3-15-28-22/h2,4-5,16,19-20,22H,3,6-15,17H2,1H3,(H,24,27)
• InChIKey: FPYLRHWVMPTKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.565967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6176596
• LogD (pH = 7.4): -1.0557803
• Log P: 1.3620921
• 摩尔折射率: 115.6532 cm^3
• 极化性: 44.85961 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.38
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6