1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 557106
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H37N3O2/c1-24(2)22-12-15-26(17-21(22)9-6-16-27)23(28)18-25-13-10-20(11-14-25)19-7-4-3-5-8-19/h3-5,7-8,20-22,27H,6,9-18H2,1-2H3/t21-,22+/m1/s1
• InChIKey: PHSCJHALWHORDK-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(4-phenylpiperidin-1-yl)acetyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.240128
• LogD (pH = 7.4): -1.5366266
• Log P: 1.5383399
• 摩尔折射率: 115.4721 cm^3
• 极化性: 44.988495 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.68
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7