N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-4-(piperidin-3-ylmethyl)benzamide

• ChemBase编号: 784854
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N12C(CCNC(=O)c3ccc(CC4CNCCC4)cc3)(CCC1)CCC2
• Canonical SMILES: O=C(c1ccc(cc1)CC1CCCNC1)NCCC12CCCN2CCC1
• InChI: InChI=1S/C22H33N3O/c26-21(24-13-11-22-9-2-14-25(22)15-3-10-22)20-7-5-18(6-8-20)16-19-4-1-12-23-17-19/h5-8,19,23H,1-4,9-17H2,(H,24,26)
• InChIKey: YADARAWGPOTJLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-4-(piperidin-3-ylmethyl)benzamide
• IUPAC传统名: N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-4-(piperidin-3-ylmethyl)benzamide
• 别名: 4-(3-piperidinylmethyl)-N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.196684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.158672
• LogD (pH = 7.4): -2.9253373
• Log P: 2.5488844
• 摩尔折射率: 107.5044 cm^3
• 极化性: 41.58483 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.95
• LOG S: -4.31
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6