3-{1-[1-(4-methoxyphenyl)propan-2-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 613495
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(Cc2ccc(cc2)OC)C)CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(N1CCC(CC1)CCC(=O)N1CCCC1)C
• InChI: InChI=1S/C22H34N2O2/c1-18(17-20-5-8-21(26-2)9-6-20)23-15-11-19(12-16-23)7-10-22(25)24-13-3-4-14-24/h5-6,8-9,18-19H,3-4,7,10-17H2,1-2H3
• InChIKey: OWAIPAYGOTZLDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-methoxyphenyl)propan-2-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(4-methoxyphenyl)propan-2-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[2-(4-methoxyphenyl)-1-methylethyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21602418
• LogD (pH = 7.4): 0.8887125
• Log P: 3.2146952
• 摩尔折射率: 106.9523 cm^3
• 极化性: 41.675728 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6