[(1-cyclopentylpiperidin-4-yl)methyl][(6-methylpyridin-2-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 765250
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1(CCC(CN(Cc2nc(ccc2)C)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: Cc1cccc(n1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H37N3O/c1-19-6-4-7-21(24-19)17-25(18-23-10-5-15-27-23)16-20-11-13-26(14-12-20)22-8-2-3-9-22/h4,6-7,20,22-23H,2-3,5,8-18H2,1H3
• InChIKey: LMXLJZLSKORTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(6-methylpyridin-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(6-methylpyridin-2-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(6-methyl-2-pyridinyl)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): -2.5839312
• LogD (pH = 7.4): -0.110182986
• Log P: 3.17051
• 摩尔折射率: 111.4501 cm^3
• 极化性: 44.07832 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.62
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7