2-methyl-4-{3-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 519249
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(CN2CCCC2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)11-10-18-7-5-9-20(15-18)21(25)24-14-6-8-19(17-24)16-23-12-3-4-13-23/h5,7,9,15,19,26H,3-4,6,8,10-14,16-17H2,1-2H3
• InChIKey: YPUFKRALOYGFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[3-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55807203
• LogD (pH = 7.4): 0.5649483
• Log P: 2.8690312
• 摩尔折射率: 107.87 cm^3
• 极化性: 41.397194 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6