3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 517435
• 分子式: C22H34ClN3O2
• 平均质量: 407.97726
• 单一同位素质量: 407.23395502
• SMILES: c1(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H34ClN3O2/c1-2-26-11-3-4-20(26)15-24-22(28)8-5-17-9-12-25(13-10-17)16-18-14-19(23)6-7-21(18)27/h6-7,14,17,20,27H,2-5,8-13,15-16H2,1H3,(H,24,28)
• InChIKey: XAWXLYBIUBJQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.705442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9357646
• LogD (pH = 7.4): 0.31967136
• Log P: 1.8638957
• 摩尔折射率: 115.6422 cm^3
• 极化性: 45.05458 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -3.14
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7