1-cyclopropyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 449900
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: n1(c(C(=O)NCC2CN(CCc3ccccc3)CCC2)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O/c26-22(21-9-5-14-25(21)20-10-11-20)23-16-19-8-4-13-24(17-19)15-12-18-6-2-1-3-7-18/h1-3,5-7,9,14,19-20H,4,8,10-13,15-17H2,(H,23,26)
• InChIKey: KRPDFTPKSJKQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrrole-2-carboxamide
• 别名: 1-cyclopropyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.723846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.038717765
• LogD (pH = 7.4): 1.404106
• Log P: 3.278786
• 摩尔折射率: 106.3152 cm^3
• 极化性: 40.646145 Å^3
• 极化表面积: 37.27 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: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 7