[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 695976
• 分子式: C23H40N4O
• 平均质量: 388.5899
• 单一同位素质量: 388.32021192
• SMILES: n1(ncc(c1)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C23H40N4O/c1-19(2)27-17-21(14-24-27)16-25(18-23-8-5-13-28-23)15-20-9-11-26(12-10-20)22-6-3-4-7-22/h14,17,19-20,22-23H,3-13,15-16,18H2,1-2H3
• InChIKey: OYBVDOOPRWBENU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-isopropylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(1-isopropyl-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): -2.9046137
• LogD (pH = 7.4): -0.4054421
• Log P: 3.3765833
• 摩尔折射率: 127.6085 cm^3
• 极化性: 45.45017 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: 3.5
• LOG S: -2.58
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7