N-cyclopropyl-1-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 600667
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc[nH]c3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1c[nH]cn1)NC1CC1
• InChI: InChI=1S/C18H29N5O/c24-18(21-15-3-4-15)14-2-1-7-23(11-14)17-5-8-22(9-6-17)12-16-10-19-13-20-16/h10,13-15,17H,1-9,11-12H2,(H,19,20)(H,21,24)
• InChIKey: MVLJDOBWFIZYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(1H-imidazol-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.908626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.163421
• LogD (pH = 7.4): -2.5590394
• Log P: 0.01576667
• 摩尔折射率: 94.6424 cm^3
• 极化性: 36.83914 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.58
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5