3-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 433797
• 分子式: C22H34ClN3O2
• 平均质量: 407.97726
• 单一同位素质量: 407.23395502
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2cc(c(cc2)O)Cl)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C22H34ClN3O2/c1-24-12-9-19(10-13-24)25(2)22(28)8-6-17-4-3-11-26(15-17)16-18-5-7-21(27)20(23)14-18/h5,7,14,17,19,27H,3-4,6,8-13,15-16H2,1-2H3
• InChIKey: YVPCCGKLTFHSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(3-chloro-4-hydroxybenzyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.557352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.587936
• LogD (pH = 7.4): 0.81014824
• Log P: 1.5042379
• 摩尔折射率: 115.9341 cm^3
• 极化性: 45.0807 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.82
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6