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

• ChemBase编号: 343706
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(N(Cc2cscc2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)Cc1cscc1
• InChI: InChI=1S/C24H34N4O2S/c1-26(18-20-8-17-31-19-20)22-6-10-28(11-7-22)23-4-2-21(3-5-23)24(29)25-9-12-27-13-15-30-16-14-27/h2-5,8,17,19,22H,6-7,9-16,18H2,1H3,(H,25,29)
• InChIKey: QABGCVXMOUDNCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4691867
• LogD (pH = 7.4): 0.7223563
• Log P: 2.4874713
• 摩尔折射率: 128.7248 cm^3
• 极化性: 48.767635 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 3.11
• LOG S: -3.38
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8