(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-(2-phenylethyl)piperidin-4-yl)methanol

• ChemBase编号: 449790
• 分子式: C24H28ClN3O
• 平均质量: 409.95162
• 单一同位素质量: 409.19209021
• SMILES: n1(c(CN2CCC(CCc3ccccc3)(CC2)CO)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccn1c1ccc(cn1)Cl)CCc1ccccc1
• InChI: InChI=1S/C24H28ClN3O/c25-21-8-9-23(26-17-21)28-14-4-7-22(28)18-27-15-12-24(19-29,13-16-27)11-10-20-5-2-1-3-6-20/h1-9,14,17,29H,10-13,15-16,18-19H2
• InChIKey: UTMYFQNLZMACML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-(2-phenylethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-4-(2-phenylethyl)piperidin-4-yl)methanol
• 别名: [1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0710907
• LogD (pH = 7.4): 3.8202026
• Log P: 4.9565945
• 摩尔折射率: 129.4294 cm^3
• 极化性: 46.119156 Å^3
• 极化表面积: 41.29 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: 4.64
• LOG S: -5.21
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7