[(1-cyclopentylpiperidin-4-yl)methyl][(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 345092
• 分子式: C27H40N4O
• 平均质量: 436.6327
• 单一同位素质量: 436.32021192
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H40N4O/c1-29-19-24(27(28-29)23-8-3-2-4-9-23)20-30(21-26-12-7-17-32-26)18-22-13-15-31(16-14-22)25-10-5-6-11-25/h2-4,8-9,19,22,25-26H,5-7,10-18,20-21H2,1H3
• InChIKey: JCSLDPHKODMWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-methyl-3-phenylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.047934
• LogD (pH = 7.4): 0.24464932
• Log P: 4.6362762
• 摩尔折射率: 143.2053 cm^3
• 极化性: 52.768368 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -3.71
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8