2-(1-ethylpiperidin-4-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 664378
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CC2CCN(CC2)CC)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C20H30N2O2/c1-3-21-12-9-16(10-13-21)14-20(23)22-11-5-8-19(22)17-6-4-7-18(15-17)24-2/h4,6-7,15-16,19H,3,5,8-14H2,1-2H3
• InChIKey: MUFCQRUMWRIJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
• 别名: 1-ethyl-4-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.74294245
• LogD (pH = 7.4): 0.8273132
• Log P: 2.4814653
• 摩尔折射率: 97.5963 cm^3
• 极化性: 38.063423 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: 2.1
• LOG S: -3.41
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5