N-[2-(morpholin-4-yl)ethyl]-4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase编号: 383870
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NCc2cscc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cscc1)NCCN1CCOCC1
• InChI: InChI=1S/C23H32N4O2S/c28-23(24-8-11-26-12-14-29-15-13-26)20-1-3-22(4-2-20)27-9-5-21(6-10-27)25-17-19-7-16-30-18-19/h1-4,7,16,18,21,25H,5-6,8-15,17H2,(H,24,28)
• InChIKey: JELJAYKGQPFGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}benzamide
• 别名: N-[2-(4-morpholinyl)ethyl]-4-{4-[(3-thienylmethyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.746098
• LogD (pH = 7.4): 0.082913265
• Log P: 2.1044233
• 摩尔折射率: 123.4301 cm^3
• 极化性: 46.927032 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.67
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8