6-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 748751
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1cccc(n1)C#N
• InChI: InChI=1S/C19H29N5O/c1-22-9-11-23(12-10-22)18-7-8-24(15-16(18)4-3-13-25)19-6-2-5-17(14-20)21-19/h2,5-6,16,18,25H,3-4,7-13,15H2,1H3/t16-,18+/m1/s1
• InChIKey: ALHPXMVGAAFNMT-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6669185
• LogD (pH = 7.4): -0.046368085
• Log P: 1.5057293
• 摩尔折射率: 101.0411 cm^3
• 极化性: 38.56178 Å^3
• 极化表面积: 66.63 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: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -0.84
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5