N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-1H-indole-3-carboxamide

• ChemBase编号: 436762
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)C2CCCC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H35N3O2/c29-25(23-16-26-24-10-4-3-9-22(23)24)28(18-21-8-5-15-30-21)17-19-11-13-27(14-12-19)20-6-1-2-7-20/h3-4,9-10,16,19-21,26H,1-2,5-8,11-15,17-18H2
• InChIKey: WVSDRELQRIGMFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.36502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17613487
• LogD (pH = 7.4): 1.1301186
• Log P: 3.630698
• 摩尔折射率: 120.9533 cm^3
• 极化性: 47.887577 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.95
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6