4-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 835631
• 分子式: C28H32N4O
• 平均质量: 440.57988
• 单一同位素质量: 440.25761166
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)CC1CCC=CC1)c1ccncc1
• InChI: InChI=1S/C28H32N4O/c1-33-25-9-5-8-24(18-25)26-19-30-28(23-10-14-29-15-11-23)31-27(26)22-12-16-32(17-13-22)20-21-6-3-2-4-7-21/h2-3,5,8-11,14-15,18-19,21-22H,4,6-7,12-13,16-17,20H2,1H3
• InChIKey: NFTFLUIIUKPMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3554484
• LogD (pH = 7.4): 2.1945744
• Log P: 4.965817
• 摩尔折射率: 144.7553 cm^3
• 极化性: 53.332394 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -5.5
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5