1-(carbamoylmethyl)-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 641556
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(C(NC(=O)C2CCN(CC(=O)N)CC2)C2CC2)n(ccn1)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C16H25N5O2/c1-20-9-6-18-15(20)14(11-2-3-11)19-16(23)12-4-7-21(8-5-12)10-13(17)22/h6,9,11-12,14H,2-5,7-8,10H2,1H3,(H2,17,22)(H,19,23)
• InChIKey: AYRHXYFJANPHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[cyclopropyl(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.033085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0960734
• LogD (pH = 7.4): -1.0399219
• Log P: -0.75356656
• 摩尔折射率: 86.4741 cm^3
• 极化性: 33.51474 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.76
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6