N-cyclopentyl-4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase编号: 494792
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCc3cscc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cscc1)NC1CCCC1
• InChI: InChI=1S/C22H29N3OS/c26-22(24-20-3-1-2-4-20)18-5-7-21(8-6-18)25-12-9-19(10-13-25)23-15-17-11-14-27-16-17/h5-8,11,14,16,19-20,23H,1-4,9-10,12-13,15H2,(H,24,26)
• InChIKey: XHEYYRSUDNPXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-cyclopentyl-4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}benzamide
• 别名: N-cyclopentyl-4-{4-[(3-thienylmethyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49882808
• LogD (pH = 7.4): 1.6583272
• Log P: 3.658981
• 摩尔折射率: 112.7497 cm^3
• 极化性: 42.864357 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: 2
• 质子供体: 2
• Log P: 3.72
• LOG S: -5.73
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6