3-[(1-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 544396
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CN(C2CCN(CC2)C)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N)C
• InChI: InChI=1S/C21H32N4O2/c1-23-9-7-19(8-10-23)24(2)15-20(26)25-11-6-17(14-25)12-16-4-3-5-18(13-16)21(22)27/h3-5,13,17,19H,6-12,14-15H2,1-2H3,(H2,22,27)
• InChIKey: QADGATOTHUOTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}pyrrolidin-3-yl)methyl]benzamide
• 别名: 3-({1-[N-methyl-N-(1-methyl-4-piperidinyl)glycyl]-3-pyrrolidinyl}methyl)benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.03
• 极化表面积: 69.88 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.49128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.77593
• LogD (pH = 7.4): -1.4078033
• Log P: 0.53515166
• 摩尔折射率: 108.9264 cm^3
• 极化性: 41.74323 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6