ethyl 4-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]piperidine-1-carboxylate

• ChemBase编号: 677046
• 分子式: C24H38FN3O3
• 平均质量: 435.5752232
• 单一同位素质量: 435.28972031
• SMILES: N1(C(=O)OCC)CCC(N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)CC1
• Canonical SMILES: COCCN(C1CCN(CC1)C(=O)OCC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H38FN3O3/c1-3-31-24(29)27-14-10-22(11-15-27)28(16-17-30-2)18-20-8-12-26(13-9-20)19-21-6-4-5-7-23(21)25/h4-7,20,22H,3,8-19H2,1-2H3
• InChIKey: KTTMLOFQZHEWCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4598932
• LogD (pH = 7.4): -0.97775954
• Log P: 2.7275755
• 摩尔折射率: 122.2242 cm^3
• 极化性: 47.322056 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.22
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7