1-(carbamoylmethyl)-N-[1-(3-methylphenyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 354740
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(c2cc(ccc2)C)CCC(NC(=O)C2CCN(CC(=O)N)CC2)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-15-3-2-4-18(13-15)24-11-7-17(8-12-24)22-20(26)16-5-9-23(10-6-16)14-19(21)25/h2-4,13,16-17H,5-12,14H2,1H3,(H2,21,25)(H,22,26)
• InChIKey: SJXQHKYROKCOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(3-methylphenyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(3-methylphenyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(3-methylphenyl)-4-piperidinyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.5965805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3391254
• LogD (pH = 7.4): 0.5058569
• Log P: 0.782402
• 摩尔折射率: 103.9865 cm^3
• 极化性: 39.660095 Å^3
• 极化表面积: 78.67 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: 0.73
• LOG S: -2.44
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5