3-chloro-N-[4-(4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 342994
• 分子式: C25H31ClN4O2
• 平均质量: 454.99224
• 单一同位素质量: 454.21355393
• SMILES: C(=O)(Nc1ccc(N2CCC(CC2)NCCCN2C(=O)CCC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H31ClN4O2/c26-20-5-1-4-19(18-20)25(32)28-22-7-9-23(10-8-22)29-16-11-21(12-17-29)27-13-3-15-30-14-2-6-24(30)31/h1,4-5,7-10,18,21,27H,2-3,6,11-17H2,(H,28,32)
• InChIKey: XNZLMLHMQMSNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[4-(4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 3-chloro-N-[4-(4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 3-chloro-N-[4-(4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.991537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2819776
• LogD (pH = 7.4): 0.21612753
• Log P: 2.9534788
• 摩尔折射率: 131.0323 cm^3
• 极化性: 49.31667 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.94
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8