1-{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 755568
• 分子式: C21H33ClN2O2
• 平均质量: 380.95192
• 单一同位素质量: 380.22305599
• SMILES: N1(Cc2cc(c(OC(CC)C)cc2)Cl)CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CN1CCC(CC1)(O)CN1CCCC1)C
• InChI: InChI=1S/C21H33ClN2O2/c1-3-17(2)26-20-7-6-18(14-19(20)22)15-23-12-8-21(25,9-13-23)16-24-10-4-5-11-24/h6-7,14,17,25H,3-5,8-13,15-16H2,1-2H3
• InChIKey: IQGHEWQFGAZGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[3-chloro-4-(sec-butoxy)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(4-sec-butoxy-3-chlorobenzyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.330435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7424762
• LogD (pH = 7.4): 0.5761365
• Log P: 3.3231916
• 摩尔折射率: 108.7341 cm^3
• 极化性: 42.721344 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7