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

• ChemBase编号: 733060
• 分子式: C27H40N4
• 平均质量: 420.6333
• 单一同位素质量: 420.3252973
• SMILES: N1(CC(NC2CCN(Cc3ncccc3)CC2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C27H40N4/c1-22(2)18-23-8-10-24(11-9-23)19-31-15-5-7-27(21-31)29-25-12-16-30(17-13-25)20-26-6-3-4-14-28-26/h3-4,6,8-11,14,22,25,27,29H,5,7,12-13,15-21H2,1-2H3
• InChIKey: MLBSVHMNARQEKM-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-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: 1-(4-isobutylbenzyl)-N-[1-(2-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): -0.30651242
• LogD (pH = 7.4): 1.7107267
• Log P: 4.3204603
• 摩尔折射率: 130.7127 cm^3
• 极化性: 51.611347 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: -3.43
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 7