[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(piperidin-1-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 481094
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)N1CCCCC1)C
• InChI: InChI=1S/C22H35N3O3/c1-23(12-13-28-2)14-19-15-25(16-20(19)17-26)22(27)18-6-8-21(9-7-18)24-10-4-3-5-11-24/h6-9,19-20,26H,3-5,10-17H2,1-2H3/t19-,20-/m1/s1
• InChIKey: HNGLQSNEAMVFRM-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(piperidin-1-yl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(piperidin-1-yl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9461292
• LogD (pH = 7.4): -0.30997446
• Log P: 1.2369186
• 摩尔折射率: 114.4147 cm^3
• 极化性: 43.302925 Å^3
• 极化表面积: 56.25 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: 1
• Log P: -0.36
• LOG S: -3.04
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8