[(3S,5R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 409972
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C20H30ClN3O2/c1-22(2)11-15-9-16(14-25)13-24(12-15)20(26)17-5-6-19(18(21)10-17)23-7-3-4-8-23/h5-6,10,15-16,25H,3-4,7-9,11-14H2,1-2H3/t15-,16+/m1/s1
• InChIKey: OYALZMLQJYFBBF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4961778
• LogD (pH = 7.4): -0.20794566
• Log P: 1.8879387
• 摩尔折射率: 108.176 cm^3
• 极化性: 40.805798 Å^3
• 极化表面积: 47.02 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: 1.45
• LOG S: -3.98
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5