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

• ChemBase编号: 509280
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCC(CC1)C(C)C
• Canonical SMILES: CC(C1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C25H40N4O/c1-20(2)22-7-16-28(17-8-22)25(30)23-4-3-13-29(19-23)24-9-14-27(15-10-24)18-21-5-11-26-12-6-21/h5-6,11-12,20,22-24H,3-4,7-10,13-19H2,1-2H3
• InChIKey: XIURZMWYKOPQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{3-[4-(propan-2-yl)piperidine-1-carbonyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 4-({4-[3-(4-isopropylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(4-isopropylpiperidin-1-yl)carbonyl]-1'-(pyridin-4-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): -2.2287066
• LogD (pH = 7.4): -0.24096794
• Log P: 2.4621768
• 摩尔折射率: 123.5786 cm^3
• 极化性: 48.346516 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