[(3S,5R)-5-[(dimethylamino)methyl]-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 367360
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(C)C)Cc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C22H37N3O2/c1-23(2)12-19-10-20(17-26)15-25(14-19)13-18-6-7-22(27-3)21(11-18)16-24-8-4-5-9-24/h6-7,11,19-20,26H,4-5,8-10,12-17H2,1-3H3/t19-,20+/m1/s1
• InChIKey: FJUHVQYRGAIKMJ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.184034
• LogD (pH = 7.4): -2.245992
• Log P: 1.6029801
• 摩尔折射率: 113.6194 cm^3
• 极化性: 44.21808 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.97
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8