N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 571275
• 分子式: C27H40N4
• 平均质量: 420.6333
• 单一同位素质量: 420.3252973
• SMILES: N1(CC(NC2CCN(Cc3cnccc3)CC2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C27H40N4/c1-22(2)17-23-7-9-24(10-8-23)19-31-14-4-6-27(21-31)29-26-11-15-30(16-12-26)20-25-5-3-13-28-18-25/h3,5,7-10,13,18,22,26-27,29H,4,6,11-12,14-17,19-21H2,1-2H3
• InChIKey: SMKZQBADLVOVJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-(4-isobutylbenzyl)-N-[1-(3-pyridinylmethyl)-4-piperidinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0504
• LogD (pH = 7.4): 1.4928677
• Log P: 4.2389884
• 摩尔折射率: 131.2349 cm^3
• 极化性: 51.610474 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -3.16
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 7