(3R,4R)-4-cyclobutyl-1-[1-(3-methoxyphenyl)piperidin-4-yl]-3-methylpiperidin-4-ol

• ChemBase编号: 847823
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C[C@H]([C@@](CC1)(C1CCC1)O)C)C1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCC(CC1)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C22H34N2O2/c1-17-16-24(14-11-22(17,25)18-5-3-6-18)19-9-12-23(13-10-19)20-7-4-8-21(15-20)26-2/h4,7-8,15,17-19,25H,3,5-6,9-14,16H2,1-2H3/t17-,22+/m1/s1
• InChIKey: KOMBZGHLNNQJIE-VGSWGCGISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-[1-(3-methoxyphenyl)piperidin-4-yl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-[1-(3-methoxyphenyl)piperidin-4-yl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1'-(3-methoxyphenyl)-3-methyl-1,4'-bipiperidin-4-ol

理论计算性质

Provided by Chembridge

• LOG S: -3.69
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.38

JChem

• 摩尔折射率: 106.9742 cm^3
• 极化性: 41.575302 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.2811575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.531358
• LogD (pH = 7.4): 0.59122354
• Log P: 2.8967223