ethyl 4-(oxan-2-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 848895
• 分子式: C24H38N2O3S
• 平均质量: 434.63512
• 单一同位素质量: 434.26031409
• SMILES: C1(C(=O)OCC)(CC2OCCCC2)CCN(Cc2sc(cc2)CN2CCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(s1)CN1CCCC1)CC1CCCCO1
• InChI: InChI=1S/C24H38N2O3S/c1-2-28-23(27)24(17-20-7-3-6-16-29-20)10-14-26(15-11-24)19-22-9-8-21(30-22)18-25-12-4-5-13-25/h8-9,20H,2-7,10-19H2,1H3
• InChIKey: YQLMGNCOBYCJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3988827
• LogD (pH = 7.4): 1.8655958
• Log P: 4.0001345
• 摩尔折射率: 122.8521 cm^3
• 极化性: 48.133137 Å^3
• 极化表面积: 42.01 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: 3.92
• LOG S: -2.96
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7