(cyclopropylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine

• ChemBase编号: 390689
• 分子式: C20H31FN2O
• 平均质量: 334.4713432
• 单一同位素质量: 334.24204184
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(CC2CC2)CCOC)CC1
• Canonical SMILES: COCCN(CC1CC1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H31FN2O/c1-24-13-12-23(14-17-6-7-17)15-18-8-10-22(11-9-18)16-19-4-2-3-5-20(19)21/h2-5,17-18H,6-16H2,1H3
• InChIKey: IVXFYDQUZOVQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• IUPAC传统名: (cyclopropylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• 别名: (cyclopropylmethyl){[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9144156
• LogD (pH = 7.4): -0.5164712
• Log P: 3.2783532
• 摩尔折射率: 98.0717 cm^3
• 极化性: 38.044144 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -1.75
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8