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

• ChemBase编号: 345859
• 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](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C19H29N3O2/c1-2-18-10-17(5-6-20-18)19(24)22-12-15(9-16(13-22)14-23)11-21-7-3-4-8-21/h5-6,10,15-16,23H,2-4,7-9,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: ICYQNGXJHKCVNK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2-ethylpyridine-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2-ethylpyridine-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(2-ethylisonicotinoyl)-5-(pyrrolidin-1-ylmethyl)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): -2.6081586
• LogD (pH = 7.4): -1.3248574
• 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: 0.22
• LOG S: -2.8
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5