{1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol

• ChemBase编号: 817454
• 分子式: C24H29ClN2O2
• 平均质量: 412.95226
• 单一同位素质量: 412.19175586
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C24H29ClN2O2/c1-18-21-15-19(25)7-8-22(21)26-23(18)16-27-12-9-24(17-28,10-13-27)11-14-29-20-5-3-2-4-6-20/h2-8,15,26,28H,9-14,16-17H2,1H3
• InChIKey: QFFCLOOUBDASLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• 别名: [1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.089713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5557837
• LogD (pH = 7.4): 3.2735658
• Log P: 4.549575
• 摩尔折射率: 119.1407 cm^3
• 极化性: 47.436462 Å^3
• 极化表面积: 48.49 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: 2
• Log P: 4.91
• LOG S: -5.12
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 7