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

• ChemBase编号: 529371
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCC(CC1)C(C)C
• Canonical SMILES: CC(C1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C25H40N4O/c1-20(2)22-7-15-28(16-8-22)25(30)23-6-4-12-29(19-23)24-9-13-27(14-10-24)18-21-5-3-11-26-17-21/h3,5,11,17,20,22-24H,4,6-10,12-16,18-19H2,1-2H3
• InChIKey: OREGTQIBNICXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{3-[4-(propan-2-yl)piperidine-1-carbonyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 3-({4-[3-(4-isopropylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(4-isopropylpiperidin-1-yl)carbonyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1390944
• LogD (pH = 7.4): -0.21243647
• Log P: 2.4621768
• 摩尔折射率: 123.5786 cm^3
• 极化性: 48.346775 Å^3
• 极化表面积: 39.68 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: 3.28
• LOG S: -3.71
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5