[(4-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 452012
• 分子式: C30H32N2O3
• 平均质量: 468.58668
• 单一同位素质量: 468.24129289
• SMILES: N1(C(=O)c2occc2)CC(COc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)CCC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C30H32N2O3/c1-31(21-26-10-4-9-25-8-2-3-11-28(25)26)19-23-13-15-27(16-14-23)35-22-24-7-5-17-32(20-24)30(33)29-12-6-18-34-29/h2-4,6,8-16,18,24H,5,7,17,19-22H2,1H3
• InChIKey: XMSBBYJAUMXDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: [(4-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• 别名: (4-{[1-(2-furoyl)-3-piperidinyl]methoxy}benzyl)methyl(1-naphthylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9125179
• LogD (pH = 7.4): 3.4782543
• Log P: 5.1412
• 摩尔折射率: 139.6296 cm^3
• 极化性: 54.807384 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.48
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8