N-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 346540
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: c1(cc(sc1)CN1CCC(CNC(=O)C)CC1)CN1CCCC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H29N3OS/c1-15(22)19-11-16-4-8-21(9-5-16)13-18-10-17(14-23-18)12-20-6-2-3-7-20/h10,14,16H,2-9,11-13H2,1H3,(H,19,22)
• InChIKey: YIRLLZALCABLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-[(1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.744138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1208663
• LogD (pH = 7.4): -0.765426
• Log P: 1.6653433
• 摩尔折射率: 97.2179 cm^3
• 极化性: 37.558228 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 0.9
• LOG S: -2.42
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6