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

• ChemBase编号: 572852
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cn1c(CN(CC2CCCO2)CC2CCN(CC2)C2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C25H38N4O/c1-27-24-11-5-4-10-23(24)26-25(27)19-28(18-22-9-6-16-30-22)17-20-12-14-29(15-13-20)21-7-2-3-8-21/h4-5,10-11,20-22H,2-3,6-9,12-19H2,1H3
• InChIKey: WWOXUUAFLMBYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-methyl-1H-1,3-benzodiazol-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-methyl-1,3-benzodiazol-2-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(1-methyl-1H-benzimidazol-2-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): -1.9326553
• LogD (pH = 7.4): 0.5238474
• Log P: 3.758441
• 摩尔折射率: 122.6719 cm^3
• 极化性: 49.315147 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.6
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7