(2S,4S)-N-ethyl-1-methyl-4-[4-(piperidin-1-yl)benzamido]pyrrolidine-2-carboxamide

• ChemBase编号: 698280
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(N3CCCCC3)cc2)C1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-3-21-20(26)18-13-16(14-23(18)2)22-19(25)15-7-9-17(10-8-15)24-11-5-4-6-12-24/h7-10,16,18H,3-6,11-14H2,1-2H3,(H,21,26)(H,22,25)/t16-,18-/m0/s1
• InChIKey: LGWCRAOZLDBLEW-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-methyl-4-[4-(piperidin-1-yl)benzamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-methyl-4-[4-(piperidin-1-yl)benzamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-methyl-4-[(4-piperidin-1-ylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.238461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14491983
• LogD (pH = 7.4): 1.3468974
• Log P: 1.4362996
• 摩尔折射率: 104.4868 cm^3
• 极化性: 39.51725 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.69
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5