(cyclopentylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 751251
• 分子式: C20H38N2O2
• 平均质量: 338.52792
• 单一同位素质量: 338.29332847
• SMILES: N(CC1OCCC1)(CC1CCN(CC1)CCOC)CC1CCCC1
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCO1)CC1CCCC1
• InChI: InChI=1S/C20H38N2O2/c1-23-14-12-21-10-8-19(9-11-21)16-22(15-18-5-2-3-6-18)17-20-7-4-13-24-20/h18-20H,2-17H2,1H3
• InChIKey: OGJNZDOAXRSQEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopentylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclopentylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclopentylmethyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.010423
• LogD (pH = 7.4): -2.0389986
• Log P: 2.7189045
• 摩尔折射率: 100.6994 cm^3
• 极化性: 39.82129 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -1.23
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8