[(1-cyclopentylpiperidin-4-yl)methyl][(5-methoxy-3-methyl-1H-indol-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 373983
• 分子式: C28H38N4O
• 平均质量: 446.62752
• 单一同位素质量: 446.30456186
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C28H38N4O/c1-21-26-16-25(33-2)9-10-27(26)30-28(21)20-31(19-23-6-5-13-29-17-23)18-22-11-14-32(15-12-22)24-7-3-4-8-24/h5-6,9-10,13,16-17,22,24,30H,3-4,7-8,11-12,14-15,18-20H2,1-2H3
• InChIKey: OQLIWICBGFESLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(5-methoxy-3-methyl-1H-indol-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(5-methoxy-3-methyl-1H-indol-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 17.042473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.721155
• LogD (pH = 7.4): 0.76250696
• Log P: 4.6380653
• 摩尔折射率: 136.2071 cm^3
• 极化性: 54.11515 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -4.24
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7