1-{3-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 528303
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H33N3O3/c1-17(27)18-5-3-6-19(15-18)22(28)25-9-8-21(20(16-25)7-4-14-26)24-12-10-23(2)11-13-24/h3,5-6,15,20-21,26H,4,7-14,16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: DNXAKJZWNUVVDV-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}ethanone
• 别名: 1-(3-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.832162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1201377
• LogD (pH = 7.4): -0.35026616
• Log P: 0.6345937
• 摩尔折射率: 112.3809 cm^3
• 极化性: 43.049377 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.8
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6