1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase编号: 860378
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C20H29N3O2/c1-15-4-2-5-17(12-15)18-6-3-9-23(13-18)19(24)14-22-10-7-16(8-11-22)20(21)25/h2,4-5,12,16,18H,3,6-11,13-14H2,1H3,(H2,21,25)
• InChIKey: XHNRJOKDPVQJBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.174114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72510624
• LogD (pH = 7.4): 0.9744912
• Log P: 1.4372946
• 摩尔折射率: 99.6422 cm^3
• 极化性: 38.516766 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.44
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4