2-methoxy-1-{4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 643157
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CC1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H28N4O3/c1-26-15-18(24)22-8-5-16(6-9-22)19(25)23-12-10-21(11-13-23)14-17-4-2-3-7-20-17/h2-4,7,16H,5-6,8-15H2,1H3
• InChIKey: CCNYDGRJSGVLNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-4-(2-pyridinylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9657645
• LogD (pH = 7.4): -0.61509067
• Log P: -0.6081454
• 摩尔折射率: 98.6938 cm^3
• 极化性: 38.404575 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: -0.49
• LOG S: -1.42
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5