1-(carbamoylmethyl)-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 540457
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(NCc1ccc(CN2CCCC2)cc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C20H30N4O2/c21-19(25)15-24-11-7-18(8-12-24)20(26)22-13-16-3-5-17(6-4-16)14-23-9-1-2-10-23/h3-6,18H,1-2,7-15H2,(H2,21,25)(H,22,26)
• InChIKey: QZILNXWMZITFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[4-(1-pyrrolidinylmethyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.571833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7629867
• LogD (pH = 7.4): -1.8207058
• Log P: 0.4227216
• 摩尔折射率: 103.692 cm^3
• 极化性: 40.11474 Å^3
• 极化表面积: 78.67 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: 2
• Log P: 0.0
• LOG S: -3.12
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7