[(1-cyclohexylpiperidin-3-yl)methyl][(5-methylfuran-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 578055
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: N1(CC(CN(Cc2oc(cc2)C)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: Cc1ccc(o1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C24H35N3O/c1-20-11-12-24(28-20)19-26(16-21-7-5-13-25-15-21)17-22-8-6-14-27(18-22)23-9-3-2-4-10-23/h5,7,11-13,15,22-23H,2-4,6,8-10,14,16-19H2,1H3
• InChIKey: RFFAIKRKDUOESG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7724768
• LogD (pH = 7.4): 0.9126682
• Log P: 4.0094852
• 摩尔折射率: 115.7815 cm^3
• 极化性: 45.04808 Å^3
• 极化表面积: 32.51 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: 4.37
• LOG S: -3.42
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7