1-(4-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 698026
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C22H32N2O3/c1-16(2)27-21-8-4-6-18(14-21)22(26)19-7-5-11-24(15-19)20-9-12-23(13-10-20)17(3)25/h4,6,8,14,16,19-20H,5,7,9-13,15H2,1-3H3
• InChIKey: RHMGWURYSHCURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(3-isopropoxybenzoyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: (1'-acetyl-1,4'-bipiperidin-3-yl)(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.347809
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8352969
• LogD (pH = 7.4): 0.915368
• Log P: 2.0428388
• 摩尔折射率: 107.386 cm^3
• 极化性: 41.797287 Å^3
• 极化表面积: 49.85 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: 1.89
• LOG S: -2.28
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4