2-(2-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 501181
• 分子式: C19H22ClNO2
• 平均质量: 331.83648
• 单一同位素质量: 331.13390663
• SMILES: N1(Cc2c(OCCO)cccc2)CC(c2cc(Cl)ccc2)CC1
• Canonical SMILES: OCCOc1ccccc1CN1CCC(C1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClNO2/c20-18-6-3-5-15(12-18)16-8-9-21(13-16)14-17-4-1-2-7-19(17)23-11-10-22/h1-7,12,16,22H,8-11,13-14H2
• InChIKey: VAWCYMZHCXGBBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7133326
• LogD (pH = 7.4): 2.4672291
• Log P: 3.5754883
• 摩尔折射率: 94.2686 cm^3
• 极化性: 36.68509 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.25
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6