2-(3-chlorophenoxy)-N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]acetamide

• ChemBase编号: 438724
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N([C@@H]1[C@H](NC2CCN(CC2)CC)CC1)C(=O)COc1cc(Cl)ccc1
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)COc1cccc(c1)Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-2-23-10-8-15(9-11-23)21-17-6-7-18(17)22-19(24)13-25-16-5-3-4-14(20)12-16/h3-5,12,15,17-18,21H,2,6-11,13H2,1H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: PMHJFSDRPZPCGF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]acetamide
• IUPAC传统名: 2-(3-chlorophenoxy)-N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]acetamide
• 别名: 2-(3-chlorophenoxy)-N-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.711077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3492093
• LogD (pH = 7.4): -0.95833546
• Log P: 1.8588783
• 摩尔折射率: 99.935 cm^3
• 极化性: 39.61821 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.62
• LOG S: -4.11
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7