[(3R,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 837412
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c1-2-18-10-15(6-7-20-18)19(24)22-12-16(17(13-22)14-23)11-21-8-4-3-5-9-21/h6-7,10,16-17,23H,2-5,8-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: CYDIENJKHIRZSH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-ethylisonicotinoyl)-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): -2.540183
• LogD (pH = 7.4): -1.0939456
• Log P: 0.7900838
• 摩尔折射率: 96.0041 cm^3
• 极化性: 36.814186 Å^3
• 极化表面积: 56.67 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: 0.39
• LOG S: -1.95
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5