2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 419089
• 分子式: C34H34N4O2
• 平均质量: 530.65936
• 单一同位素质量: 530.26817635
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NC1c2c(CCC1)cccc2)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)COc1ccc(cc1CN1CCC(=CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C34H34N4O2/c39-33(37-31-13-6-11-27-10-4-5-12-30(27)31)24-40-32-15-14-28(34-35-18-7-19-36-34)22-29(32)23-38-20-16-26(17-21-38)25-8-2-1-3-9-25/h1-5,7-10,12,14-16,18-19,22,31H,6,11,13,17,20-21,23-24H2,(H,37,39)
• InChIKey: NTBUSRFVEVSZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-{2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-[2-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-4-(2-pyrimidinyl)phenoxy]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.431199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5982108
• LogD (pH = 7.4): 5.372937
• Log P: 6.072845
• 摩尔折射率: 170.2188 cm^3
• 极化性: 61.851692 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.77
• LOG S: -6.82
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8