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

• ChemBase编号: 456899
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)C2CCCC2)c([nH]cc1)C
• Canonical SMILES: Cc1[nH]ccc1C(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H35N3O2/c1-17-21(8-11-23-17)22(26)25(16-20-7-4-14-27-20)15-18-9-12-24(13-10-18)19-5-2-3-6-19/h8,11,18-20,23H,2-7,9-10,12-16H2,1H3
• InChIKey: ODGKZPJODWGQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-3-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.017118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64318174
• LogD (pH = 7.4): 0.31080255
• Log P: 2.8113813
• 摩尔折射率: 109.7753 cm^3
• 极化性: 42.133545 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: 1.8
• LOG S: -3.46
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6