[(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 681625
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C19H27ClN2O3/c1-25-18-6-5-16(20)9-17(18)19(24)22-11-14(15(12-22)13-23)10-21-7-3-2-4-8-21/h5-6,9,14-15,23H,2-4,7-8,10-13H2,1H3/t14-,15-/m1/s1
• InChIKey: NLTUEGAELCWVDE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-chloro-2-methoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6917721
• LogD (pH = 7.4): -0.242735
• Log P: 1.6222236
• 摩尔折射率: 100.2106 cm^3
• 极化性: 38.50762 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5