1-{6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 639877
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(c2cc(N3CCC(CC3)O)ncn2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H31N5O/c1-16-4-6-17(7-5-16)19-13-27(14-20(19)25(2)3)22-12-21(23-15-24-22)26-10-8-18(28)9-11-26/h4-7,12,15,18-20,28H,8-11,13-14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: AUPRESGBGKHSOM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{6-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-4-pyrimidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4018203
• LogD (pH = 7.4): 1.163412
• Log P: 2.866193
• 摩尔折射率: 116.0691 cm^3
• 极化性: 43.034317 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.65
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4