(3S)-1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-ol

• ChemBase编号: 523932
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H28N4O3/c24-17-5-8-23(14-17)18-2-1-15(13-20-18)19(25)22-6-3-16(4-7-22)21-9-11-26-12-10-21/h1-2,13,16-17,24H,3-12,14H2/t17-/m0/s1
• InChIKey: HAHGYMAMXNHVIV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-ol
• 别名: (3S)-1-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}pyrrolidin-3-ol

理论计算性质

JChem

• 摩尔折射率: 100.8995 cm^3
• 极化性: 38.02063 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.829908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1472137
• LogD (pH = 7.4): -0.48021752
• Log P: -0.17752726

Provided by Chembridge

• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.9