[(1-cyclopentylpiperidin-4-yl)methyl][(3-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 700303
• 分子式: C24H38N2O2
• 平均质量: 386.57072
• 单一同位素质量: 386.29332847
• SMILES: N1(CCC(CN(Cc2cc(OC)ccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H38N2O2/c1-27-23-9-4-6-21(16-23)18-25(19-24-10-5-15-28-24)17-20-11-13-26(14-12-20)22-7-2-3-8-22/h4,6,9,16,20,22,24H,2-3,5,7-8,10-15,17-19H2,1H3
• InChIKey: YZQDFEMCBPPWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6170228
• LogD (pH = 7.4): -0.27413747
• Log P: 4.017669
• 摩尔折射率: 116.0009 cm^3
• 极化性: 45.72805 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 4.46
• LOG S: -2.67
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7