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

• ChemBase编号: 453160
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: N1(C2CCN(CC2)Cc2ccc(C#C)cc2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: C#Cc1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H32N4O/c1-2-21-6-8-22(9-7-21)20-29-15-12-25(13-16-29)30-17-10-23(11-18-30)26(31)28-19-24-5-3-4-14-27-24/h1,3-9,14,23,25H,10-13,15-20H2,(H,28,31)
• InChIKey: JDVXYDXADAHSOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7563083
• LogD (pH = 7.4): -0.43892512
• Log P: 2.1704006
• 摩尔折射率: 122.2584 cm^3
• 极化性: 48.36044 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.37
• LOG S: -3.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7