{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 414414
• 分子式: C28H38N4O
• 平均质量: 446.62752
• 单一同位素质量: 446.30456186
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN(CC1CN(CCc2c(C)cccc2)CCC1)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C28H38N4O/c1-23-8-4-5-10-26(23)13-17-31-15-6-9-25(21-31)20-30(2)19-24-11-12-28(33-3)27(18-24)22-32-16-7-14-29-32/h4-5,7-8,10-12,14,16,18,25H,6,9,13,15,17,19-22H2,1-3H3
• InChIKey: HMQFWKXMZNNIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: {[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}(methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)methanamine

理论计算性质

JChem

• Log P: 4.9648237
• 摩尔折射率: 149.159 cm^3
• 极化性: 53.07101 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74033767
• LogD (pH = 7.4): 1.803594

Provided by Chembridge

• Log P: 4.83
• LOG S: -4.44
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0