(3S)-1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-amine

• ChemBase编号: 847679
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(Cc2cc(c(cc2)OCCN2CCCCC2)OC)C[C@H](CC1)N
• Canonical SMILES: COc1cc(ccc1OCCN1CCCCC1)CN1CC[C@@H](C1)N
• InChI: InChI=1S/C19H31N3O2/c1-23-19-13-16(14-22-10-7-17(20)15-22)5-6-18(19)24-12-11-21-8-3-2-4-9-21/h5-6,13,17H,2-4,7-12,14-15,20H2,1H3/t17-/m0/s1
• InChIKey: PTQQONKWUBVBAU-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-amine
• IUPAC传统名: (3S)-1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-amine
• 别名: (3S)-1-[3-methoxy-4-(2-piperidin-1-ylethoxy)benzyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.797758
• LogD (pH = 7.4): -1.649394
• Log P: 1.6195288
• 摩尔折射率: 98.2046 cm^3
• 极化性: 38.74802 Å^3
• 极化表面积: 50.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.13
• 极化表面积: 50.96 Å^2
• 可自由旋转的化学键: 7