(1-{[3-(2-aminoethyl)phenyl]methyl}-3-(cyclopropylmethyl)piperidin-3-yl)methanol

• ChemBase编号: 527401
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(CC(CC2CC2)(CO)CCC1)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C19H30N2O/c20-9-7-16-3-1-4-18(11-16)13-21-10-2-8-19(14-21,15-22)12-17-5-6-17/h1,3-4,11,17,22H,2,5-10,12-15,20H2
• InChIKey: SVGJKQKAIOJTGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(2-aminoethyl)phenyl]methyl}-3-(cyclopropylmethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[3-(2-aminoethyl)phenyl]methyl}-3-(cyclopropylmethyl)piperidin-3-yl)methanol
• 别名: [1-[3-(2-aminoethyl)benzyl]-3-(cyclopropylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0707855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.9340115
• LogD (pH = 7.4): -1.7190164
• Log P: 2.3540714
• 摩尔折射率: 92.5639 cm^3
• 极化性: 36.43238 Å^3
• 极化表面积: 49.49 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.29
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 7