(3R,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 425101
• 分子式: C18H23ClF3N3O2
• 平均质量: 405.8423296
• 单一同位素质量: 405.14308933
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C18H23ClF3N3O2/c1-23-6-8-24(9-7-23)15-4-5-25(11-16(15)26)17(27)13-10-12(18(20,21)22)2-3-14(13)19/h2-3,10,15-16,26H,4-9,11H2,1H3/t15-,16-/m1/s1
• InChIKey: BTVLAHBXWPVWNJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76073533
• LogD (pH = 7.4): 1.0127153
• Log P: 1.9367625
• 摩尔折射率: 98.3066 cm^3
• 极化性: 36.85283 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.67
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2