methyl 1-{3-[3-(azetidin-1-ylmethyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate

• ChemBase编号: 497481
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(C1CCN(CC(COc2cc(CN3CCC3)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN1CCC1)O
• InChI: InChI=1S/C20H30N2O4/c1-25-20(24)17-6-10-22(11-7-17)14-18(23)15-26-19-5-2-4-16(12-19)13-21-8-3-9-21/h2,4-5,12,17-18,23H,3,6-11,13-15H2,1H3
• InChIKey: GJEGRSVACMKJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[3-(azetidin-1-ylmethyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{3-[3-(azetidin-1-ylmethyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• 别名: methyl 1-{3-[3-(azetidin-1-ylmethyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 1.77
• LOG S: -2.35
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 101.0929 cm^3
• 极化性: 39.76523 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.079075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.586089
• LogD (pH = 7.4): -0.07704741
• Log P: 1.2527204