(3R,4R)-4-cyclopropyl-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-methylpiperidin-4-ol

• ChemBase编号: 675053
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)Cc1cc(CN2CCCC2)c(cc1)OC)C)O
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C22H34N2O2/c1-17-14-24(12-9-22(17,25)20-6-7-20)15-18-5-8-21(26-2)19(13-18)16-23-10-3-4-11-23/h5,8,13,17,20,25H,3-4,6-7,9-12,14-16H2,1-2H3/t17-,22+/m1/s1
• InChIKey: YADRTFQCAMABAJ-VGSWGCGISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0715747
• LogD (pH = 7.4): 0.33101255
• Log P: 2.6058948
• 摩尔折射率: 107.1199 cm^3
• 极化性: 41.959564 Å^3
• 极化表面积: 35.94 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: 2.2
• LOG S: -2.69
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6