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

• ChemBase编号: 353113
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1(CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C26H35N3O2/c1-20(2)31-25-10-5-7-21(17-25)26(30)22-8-6-14-29(18-22)24-11-15-28(16-12-24)19-23-9-3-4-13-27-23/h3-5,7,9-10,13,17,20,22,24H,6,8,11-12,14-16,18-19H2,1-2H3
• InChIKey: MLVJVBPVGNBVNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.347809
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.019269364
• LogD (pH = 7.4): 1.7637371
• Log P: 3.404217
• 摩尔折射率: 125.0483 cm^3
• 极化性: 48.98573 Å^3
• 极化表面积: 45.67 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: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.33
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6