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

• ChemBase编号: 571414
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(c1n(ccc1)C)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cn1cccc1C(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H35N3O2/c1-23-12-4-9-21(23)22(26)25(17-20-8-5-15-27-20)16-18-10-13-24(14-11-18)19-6-2-3-7-19/h4,9,12,18-20H,2-3,5-8,10-11,13-17H2,1H3
• InChIKey: GLTBHMVOHNYIGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.69906586
• LogD (pH = 7.4): 0.25491843
• Log P: 2.7554972
• 摩尔折射率: 109.3998 cm^3
• 极化性: 42.130234 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 1.43
• LOG S: -3.15
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6