1-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 734231
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C22H30N2O2/c1-4-24-16(2)14-20(17(24)3)22(26)23-12-10-19(11-13-23)21(25)15-18-8-6-5-7-9-18/h5-9,14,19,21,25H,4,10-13,15H2,1-3H3
• InChIKey: KVLWQWUECIWBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1822906
• LogD (pH = 7.4): 3.1822908
• Log P: 3.1822908
• 摩尔折射率: 107.2134 cm^3
• 极化性: 40.300804 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.0
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5