[1-(3-chloro-4-methoxybenzoyl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 498647
• 分子式: C18H24ClNO3
• 平均质量: 337.84106
• 单一同位素质量: 337.14447131
• SMILES: N1(C(=O)c2cc(c(cc2)OC)Cl)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(c(c1)Cl)OC)CC1CC1
• InChI: InChI=1S/C18H24ClNO3/c1-23-16-6-5-14(9-15(16)19)17(22)20-8-2-7-18(11-20,12-21)10-13-3-4-13/h5-6,9,13,21H,2-4,7-8,10-12H2,1H3
• InChIKey: BANLZHNKEBKNJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-chloro-4-methoxybenzoyl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(3-chloro-4-methoxybenzoyl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol
• 别名: [1-(3-chloro-4-methoxybenzoyl)-3-(cyclopropylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7426107
• LogD (pH = 7.4): 2.742611
• Log P: 2.742611
• 摩尔折射率: 90.9326 cm^3
• 极化性: 35.166424 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.17
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5