3-[(3R,4S)-1-[1-(2-methylphenyl)piperidin-4-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 725345
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)C1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H39N3O2/c1-20-5-2-3-7-23(20)25-11-8-22(9-12-25)27-13-10-24(21(19-27)6-4-16-28)26-14-17-29-18-15-26/h2-3,5,7,21-22,24,28H,4,6,8-19H2,1H3/t21-,24+/m1/s1
• InChIKey: IBJYDIRQJIVHAV-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[1-(2-methylphenyl)piperidin-4-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[1-(2-methylphenyl)piperidin-4-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1'-(2-methylphenyl)-4-morpholin-4-yl-1,4'-bipiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0302088
• LogD (pH = 7.4): -0.3476428
• Log P: 2.3616052
• 摩尔折射率: 121.0516 cm^3
• 极化性: 46.726837 Å^3
• 极化表面积: 39.18 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.09
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6