1-{1-[(4-ethynylphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 820057
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: C(=O)(NC(C)C)C1CCN(C2CCN(CC2)Cc2ccc(C#C)cc2)CC1
• Canonical SMILES: C#Cc1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C23H33N3O/c1-4-19-5-7-20(8-6-19)17-25-13-11-22(12-14-25)26-15-9-21(10-16-26)23(27)24-18(2)3/h1,5-8,18,21-22H,9-17H2,2-3H3,(H,24,27)
• InChIKey: VCWIOCFIBUCASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-ethynylphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(4-ethynylphenyl)methyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-(4-ethynylbenzyl)-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5532157
• LogD (pH = 7.4): -0.25358424
• Log P: 2.3555112
• 摩尔折射率: 109.4923 cm^3
• 极化性: 43.351326 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.67
• LOG S: -3.09
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5