4-[2-(azetidine-1-carbonyl)-4-methoxyphenoxy]-1-cyclopentylpiperidine

• ChemBase编号: 862283
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(C(=O)N2CCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-25-18-7-8-20(19(15-18)21(24)23-11-4-12-23)26-17-9-13-22(14-10-17)16-5-2-3-6-16/h7-8,15-17H,2-6,9-14H2,1H3
• InChIKey: CRKHUYDYKGIZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(azetidine-1-carbonyl)-4-methoxyphenoxy]-1-cyclopentylpiperidine
• IUPAC传统名: 4-[2-(azetidine-1-carbonyl)-4-methoxyphenoxy]-1-cyclopentylpiperidine
• 别名: 4-[2-(azetidin-1-ylcarbonyl)-4-methoxyphenoxy]-1-cyclopentylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1468968
• LogD (pH = 7.4): 0.17403072
• Log P: 2.2258384
• 摩尔折射率: 102.6169 cm^3
• 极化性: 39.635147 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.44
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5