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

• ChemBase编号: 643335
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H34N4O2/c26-17-19-15-25(14-18(19)13-24-9-11-27-12-10-24)21-4-7-23(8-5-21)16-20-3-1-2-6-22-20/h1-3,6,18-19,21,26H,4-5,7-17H2/t18-,19-/m1/s1
• InChIKey: IYAIQFXTYKEHIQ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• 摩尔折射率: 108.318 cm^3
• 极化性: 42.598076 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.418187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.9934716
• LogD (pH = 7.4): -3.2800057
• Log P: -0.3590064

Provided by Chembridge

• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: 0.43