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

• ChemBase编号: 676151
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O3/c1-24-18-6-4-17(5-7-18)19(23)21-12-15(10-16(13-21)14-22)11-20-8-2-3-9-20/h4-7,15-16,22H,2-3,8-14H2,1H3/t15-,16-/m1/s1
• InChIKey: MIKAAASKVBVLMD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(4-methoxybenzoyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(4-methoxybenzoyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(4-methoxybenzoyl)-5-(1-pyrrolidinylmethyl)-3-piperidinyl]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): -2.3767264
• LogD (pH = 7.4): -1.1229674
• Log P: 1.0181789
• 摩尔折射率: 95.4058 cm^3
• 极化性: 36.623264 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: 1.01
• LOG S: -2.49
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5