[(1-cyclohexylpiperidin-3-yl)methyl](2,3-dihydro-1-benzofuran-5-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 834275
• 分子式: C27H37N3O
• 平均质量: 419.60218
• 单一同位素质量: 419.29366282
• SMILES: N1(CC(CN(Cc2cnccc2)Cc2cc3c(OCC3)cc2)CCC1)C1CCCCC1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc2c(c1)CCO2)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C27H37N3O/c1-2-8-26(9-3-1)30-14-5-7-24(21-30)20-29(19-23-6-4-13-28-17-23)18-22-10-11-27-25(16-22)12-15-31-27/h4,6,10-11,13,16-17,24,26H,1-3,5,7-9,12,14-15,18-21H2
• InChIKey: NLZSWYWYVTZSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl](2,3-dihydro-1-benzofuran-5-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl](2,3-dihydro-1-benzofuran-5-ylmethyl)(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5504998
• LogD (pH = 7.4): 1.3535789
• Log P: 4.6318946
• 摩尔折射率: 128.0137 cm^3
• 极化性: 49.98824 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.69
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7