N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 440806
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(c1c(nccc1)C)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cccnc1C
• InChI: InChI=1S/C22H34N4O2/c1-3-25-13-5-6-19(25)16-24-21(27)9-8-18-10-14-26(15-11-18)22(28)20-7-4-12-23-17(20)2/h4,7,12,18-19H,3,5-6,8-11,13-16H2,1-2H3,(H,24,27)
• InChIKey: NSCUIBMMOMZNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(2-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.660491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0092561
• LogD (pH = 7.4): -0.30532515
• Log P: 1.1489673
• 摩尔折射率: 111.6202 cm^3
• 极化性: 42.930576 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.5
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6