6-(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 843989
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H33N5O4/c1-36-15-14-32(19-21-8-5-11-28-18-21)24(16-20-6-3-2-4-7-20)22-9-12-31(13-10-22)26(34)23-17-25(33)30-27(35)29-23/h2-8,11,17-18,22,24H,9-10,12-16,19H2,1H3,(H2,29,30,33,35)
• InChIKey: XZVCUCODKSVZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(4-{1-[(2-methoxyethyl)(3-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)carbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.696663
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8981785
• LogD (pH = 7.4): -0.49379116
• Log P: 0.5511117
• 摩尔折射率: 137.6963 cm^3
• 极化性: 52.5664 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -4.19
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 9