[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 576320
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)C1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C1CCN(CC1)C(=O)c1ccncc1)C
• InChI: InChI=1S/C21H34N4O3/c1-23(11-12-28-2)13-18-14-25(15-19(18)16-26)20-5-9-24(10-6-20)21(27)17-3-7-22-8-4-17/h3-4,7-8,18-20,26H,5-6,9-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: QYHUMPQAQKCKBM-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(1-isonicotinoylpiperidin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.440758
• LogD (pH = 7.4): -3.8678613
• Log P: -0.9123577
• 摩尔折射率: 111.1383 cm^3
• 极化性: 42.79901 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.93
• LOG S: -1.71
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 8