1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 600179
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CN2CCCC2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C19H28N2O2/c1-16-6-8-18(9-7-16)23-15-17-5-4-12-21(13-17)19(22)14-20-10-2-3-11-20/h6-9,17H,2-5,10-15H2,1H3
• InChIKey: ISGKMJOKCFTWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 3-[(4-methylphenoxy)methyl]-1-(1-pyrrolidinylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.047251597
• LogD (pH = 7.4): 1.7121068
• Log P: 2.38215
• 摩尔折射率: 92.9739 cm^3
• 极化性: 36.14669 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.41
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5