ethyl 4-[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 688037
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: N1(C(=O)OCC)CCC(N(CC2CN(CCc3c(OC)cccc3)CCC2)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C24H39N3O3/c1-4-30-24(28)27-16-12-22(13-17-27)25(2)18-20-8-7-14-26(19-20)15-11-21-9-5-6-10-23(21)29-3/h5-6,9-10,20,22H,4,7-8,11-19H2,1-3H3
• InChIKey: HRPVYDCSOMIUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-[({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7723794
• LogD (pH = 7.4): -0.55310917
• Log P: 2.8043957
• 摩尔折射率: 122.0837 cm^3
• 极化性: 47.573063 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.73
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6